N-乙酰-L-正缬氨酸 | 15891-50-6

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - 缬氨酸类衍生物
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: N-乙酰-L-正缬氨酸
• 英文名称: N-acetyl-L-norvaline
• 英文别名: N-Acetyl-L-2-aminopentanoic acid；Acetylnorvalin；N-Ac-Nva；N-Acetyl-L-norvalin；N-Acetyl-D,L-Norvaline；(2S)-2-acetamidopentanoic acid
• CAS: 15891-50-6
• 化学式: C₇H₁₃NO₃
• 分子量: 159.185
• InChiKey: BSYFPUSAWVWWDG-LURJTMIESA-N

物化性质

• 熔点：
  116-117℃
• 沸点：
  371.8±25.0 °C(Predicted)
• 密度：
  1.097±0.06 g/cm3 (20 ºC 760 Torr)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2924199090
• 储存条件：
  存于室温下，密封保存，并确保环境干燥。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ac-Nva-OH
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: Ac-Nva-OH
CAS number: 15891-50-6

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H13NO3
Molecular weight: 159.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N-乙酰-L-正缬氨酸 在 Aspergillus oryzae acylase 作用下， 生成 L-正缬氨酸
  参考文献：
  名称：

  Isolation and characterization of an L-amino acid acylase fromAspergillus oryzae

  摘要：

  DOI：

  10.1007/bf00580465
• 作为产物：
  描述：

  L-正缬氨酸 、 乙酸酐 在 sodium hydroxide 作用下， 以 水 为溶剂， 生成 N-乙酰-L-正缬氨酸
  参考文献：
  名称：

  基于二肽的hepsin抑制剂与Arg生物电子等排体的构效关系研究

  摘要：

  Hepsin 是一种 II 型跨膜丝氨酸蛋白酶 (TTSP)，与细胞增殖相关，在包括前列腺癌 (PCa) 在内的多种癌症中过度表达。由于其在癌症进展和转移中的重要作用，hepsin 是一种有吸引力的蛋白质，可作为 PCa 的潜在治疗和诊断生物标志物。基于已报道的基于 Leu-Arg 二肽的 hepsin 抑制剂，我们进行了结构修饰并确定了体外 hepsin 和 Matriptase 抑制活性。综合构效关系研究表明，基于对胍基苯丙氨酸的二肽类似物 22a 表现出强烈的 hepsin 抑制活性（K i= 50.5 nM) 和比 Matriptase 高 22 倍的 hepsin 选择性。化合物 22a 可能是基于二肽的 hepsin 抑制剂结构优化的原型分子。

  DOI：

  10.1016/j.bioorg.2020.104521

文献信息

• Peculiar Stability of Amino Acids and Peptides from a Radical Perspective
  作者：Zachary I. Watts、Christopher J. Easton

  DOI：10.1021/ja9027583

  日期：2009.8.19

  Photochemical reactions of free and N-acetyl alpha-amino acids with chlorine and deuterium labeled hydrogen peroxide have been used to determine both the relative rates of reaction of molecules of these classes and the relative reactivity of their different types of hydrogen toward abstraction by chlorine and oxygen centered radicals. The relative rates of reaction of these species range over more than 3 orders

  游离和 N-乙酰α-氨基酸与氯和氘标记的过氧化氢的光化学反应已被用于确定这些类别分子的相对反应速率以及它们不同类型的氢对氯和氢的提取的相对反应性。以氧为中心的自由基。这些物种的相对反应速率范围超过 3 个数量级；然而，对于侧链特定位置上特定类型基团的多个氨基酸的数据，这些值非常相似。这些结果的预测效用已被证明用于三肽的区域选择性氯化。更一般地说，该分析表明氨基酸和肽的主链和相邻侧链位置对氢原子转移具有特殊的抵抗力，并且在异青霉素-N-合成酶催化的修饰底物反应的早期研究中已经注意到类似的反应模式. 这种抗性与 α-氨基酸、肽和蛋白质的自由基反应的常见发生及其在生物学中的重要性形成鲜明对比。然而，它为氨基酸及其衍生物在自然界中避免降解的能力提供了一个理由，因为它们经常暴露于自由基，并且它至少部分地解释了酶催化自由基反应的异常能力而不是被自由基中间体分解。在异青霉素-N-合成酶催化的修饰底物反应
• Pyrrolidine derivative or salt thereof
  申请人：Hachiya Shunichiro

  公开号：US20090062366A1

  公开（公告）日：2009-03-05

  [Problem] To provide a compound which may be used in treating diseases in which a calcium sensing receptor (CaSR) is concerned, particularly hyperparathyroidism. [Means for Resolution] It was found that novel pyrrolidine derivatives which are characterized by the possession of aminomethyl group substituted with arylalkyl group or the like, or salts thereof, have excellent CaSR agonistic regulatory activity and also have excellent selectivity with CYP2D6 inhibitory activity having a possibility of causing drug interaction. Based on the above, these novel pyrrolidine derivatives are useful as therapeutic agents for treating diseases in which CaSR is concerned (hyperparathyroidism, renal osteodystrophy, hypercalcemia and the like).

  [问题] 提供一种可用于治疗钙敏感受体（CaSR）相关疾病，特别是甲状旁腺功能亢进症的化合物。 [解决方法] 发现了一种新型吡咯烷衍生物，其特征在于具有氨甲基基团，该基团被芳基烷基或类似物取代，或其盐，具有出色的CaSR激动调节活性，并且具有出色的选择性与CYP2D6抑制活性，可能导致药物相互作用。基于以上发现，这些新型吡咯烷衍生物可用作治疗CaSR相关疾病（甲状旁腺功能亢进症，肾性骨营养不良，高钙血症等）的治疗剂。
• ANTIVIRAL COMPOUNDS
  申请人：Guo Hongyan

  公开号：US20120264711A1

  公开（公告）日：2012-10-18

  The invention is related to anti-viral compounds, compositions containing such compounds, and therapeutic methods that include the administration of such compounds, as well as to processes and intermediates useful for preparing such compounds.

  该发明涉及抗病毒化合物、含有这种化合物的组合物、包括给予这种化合物的治疗方法，以及用于制备这种化合物的过程和中间体。
• Topical composition comprising N-acetylaldosamines or N-acetylamino acids
  申请人：Yu, Ruey J., Dr.

  公开号：EP1639994A2

  公开（公告）日：2006-03-29

  Compositions comprising N-acetyl-aldosamines, N-acetylamino acids, and related N-acetyl compounds are useful to alleviate or improve various cosmetic conditions and dermatological disorders, including changes or damage to skin, nail and hair associated with intrinsic aging and/or extrinsic aging, as well as changes or damage caused by extrinsic factors. N-acetyl-aldosamines, N-acetylamino acids, and related N-acetyl composition may further comprise a cosmetic, pharmaceutical or other topical agent to enhance or create synergetic effects.

  包含 N-乙酰-醛胺，N-乙酰基氨基酸和相关 N-乙酰基化合物的组合物可用于缓解或改善各种美容状况和皮肤病，包括与内在老化和/或外在老化相关的皮肤、指甲和头发的变化或损伤，以及由外在因素引起的变化或损伤。N-acetyl-aldosamines, N-acetylamino acids 和相关的 N-acetyl 组合物可进一步包含化妆品、药物或其他外用制剂，以增强或产生协同效应。
• Topical composition comprising n-acetylaldosamines or n-acetylamino acids
  申请人：Yu, Ruey J.

  公开号：EP2080504A2

  公开（公告）日：2009-07-22

  Compositions comprising N-acetyl-aldosamines, N-acetylamino acids, and related N-acetyl compounds are useful to alleviate or improve various cosmetic conditions and dermatological disorders, including changes or damage to skin, nail and hair associated with intrinsic aging and/or extrinsic aging, as well as changes or damage caused by extrinsic factors. N-acetyl-aldosamines, N-acetylamino acids, and related N-acetyl composition may further comprise a cosmetic, pharmaceutical or other topical agent to enhance or create synergetic effects.

  包含 N-乙酰-醛胺，N-乙酰基氨基酸和相关 N-乙酰基化合物的组合物可用于缓解或改善各种美容状况和皮肤病，包括与内在老化和/或外在老化相关的皮肤、指甲和头发的变化或损伤，以及由外在因素引起的变化或损伤。N-acetyl-aldosamines, N-acetylamino acids 和相关的 N-acetyl 组合物可进一步包含化妆品、药物或其他外用制剂，以增强或产生协同效应。