N-[苄氧羰基]-L-天冬氨酸 4-叔丁酯 1-甲酯 | 63327-57-1

• 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-[苄氧羰基]-L-天冬氨酸 4-叔丁酯 1-甲酯
• 中文别名: N-[苄氧羰基]-L-天冬氨酸4-叔丁酯1-甲酯；1-甲基4-(2-甲基-2-丙基)N-[(苄氧基)羰基]-L-天冬氨酸；苄氧羰基-4-叔丁酯-L-天冬氨酸-甲酯
• 英文名称: N-Benzyloxycarbonyl-L-asparaginsaeure-α-methylester-β-tert.-butylester
• 英文别名: (S)-4-tert-Butyl 1-methyl 2-(((benzyloxy)carbonyl)amino)succinate；4-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
• CAS: 63327-57-1
• 化学式: C₁₇H₂₃NO₆
• 分子量: 337.373
• InChiKey: HHCORPWNIMSWJP-ZDUSSCGKSA-N

物化性质

• 沸点：
  459.3±45.0 °C(Predicted)
• 密度：
  1.161±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  24
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  90.9
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 海关编码：
  2924299090
• 储存条件：
  应储存在室温、密封和干燥的环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Z-L-Asp(OtBu)-OMe
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: Z-L-Asp(OtBu)-OMe
CAS number: 63327-57-1

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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: C17H23NO6
Molecular weight: 337.4

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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-[苄氧羰基]-L-天冬氨酸 4-叔丁酯 1-甲酯 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 3.0h， 以85%的产率得到N-苄氧羰基-L-天门冬氨酸 4-叔丁酯
  参考文献：
  名称：

  从 L-天冬氨酸合成 (3R)- 和 (3S)-3,4-二氨基-丁酸

  摘要：

  摘要 报道了一种从 L-天冬氨酸开始对 GABOB 氨基类似物 1a、b 的两种对映异构体进行的简短而方便的合成。受保护的二酯 3 是合成途径的常见中间体。

  DOI：

  10.1080/00397919208020852
• 作为产物：
  描述：

  N-CBZ-L-天冬氨酸 以 乙酸酐 为溶剂， 生成 N-[苄氧羰基]-L-天冬氨酸 4-叔丁酯 1-甲酯
  参考文献：
  名称：

  Derivate von L-Asparaginsäure-β-tert.-butylester

  摘要：

  DOI：

  10.1515/bchm2.1963.333.1.108

文献信息

• Isoxazoline derivative and a process for the preparation thereof
  申请人：LG Chem Investment Ltd.

  公开号：US06747050B1

  公开（公告）日：2004-06-08

  The present invention provides to an isoxazoline derivative of formula (I), the pharmaceutically acceptable salts, esters and stereochemically isomeric forms thereof, and the use of the derivative in inhibiting the activity of caspases. The present invention also provides a pharmaceutical composition for preventing inflammation and apoptosis which comprise the isoxazoline derivative, pharmaceutically acceptable salts, esters and stereochemically isomeric forms thereof and the process for preparing the same. The derivative according to the present invention can be effectively used in treating diseases due to caspases, such as, for example the disease in which cells are abnormally died, dementia, cerebral stroke, AIDS, diabetes, gastric ulcer, hepatic injury by hepatitis, sepsis, organ transplantation rejection reaction and anti-inflammation.

  本发明提供了一种式(I)的异噁唑啉衍生物，其药学上可接受的盐、酯和立体化异构体形式，以及该衍生物在抑制半胱天冬氨酸蛋白酶活性方面的用途。本发明还提供了一种用于预防炎症和细胞凋亡的药物组合物，包括异噁唑啉衍生物、药学上可接受的盐、酯和立体化异构体形式，以及其制备方法。根据本发明的衍生物可以有效用于治疗由半胱天冬氨酸蛋白酶引起的疾病，例如细胞异常死亡的疾病、痴呆症、脑卒中、艾滋病、糖尿病、胃溃疡、肝炎引起的肝损伤、败血症、器官移植排斥反应和抗炎症。
• Straightforward and Diastereoselective Synthesis of Tetrafunctionalized Thiol Synthons for the Design of Metallopeptidase Inhibitors
  作者：Christelle David、Laurent Bischoff、Bernard P Roques、Marie-Claude Fournié-Zaluski

  DOI：10.1016/s0040-4020(99)00922-9

  日期：2000.1

  Tetrafunctionalized thiol-containing synthons with different side-chains have been prepared with good yields by a straightforward diastereoselective and general methodology. The key step of the synthesis consisted of a tandem reduction and Wittig–Horner reaction, which conserved the stereochemistry of the starting material. The method was generalized to different side-chains, allowing synthons for

  已经通过简单的非对映选择性和通用方法以良好的产率制备了具有不同侧链的四官能化的含硫醇的合成子。合成的关键步骤包括串联还原反应和Wittig-Horner反应，这保留了起始原料的立体化学。该方法被推广到不同的侧链，使合成用于设计各种锌金属肽酶抑制剂的合成子变得容易。
• One-pot conversion of benzyl carbamates into fluorenylmethyl carbamates
  作者：Valerie Dzubeck、Joel P Schneider

  DOI：10.1016/s0040-4039(00)01811-6

  日期：2000.12

  A simple one-pot procedure smoothly converted N-benzyloxycarbonyl groups into N-fluorenylmethoxycarbonyl groups via hydrogenation with a poisoned catalyst in the presence of Fmoc-OSu. Functional groups such as t-butyl esters, t-butyl ethers, and N-Boc were stable under the reaction conditions.

  一个简单的一锅法通过在Fmoc-OSu的存在下用中毒的催化剂进行氢化，将N-苄氧基羰基平稳地转化为N-芴基甲氧基羰基。诸如叔丁基酯，叔丁基醚和N -Boc的官能团在反应条件下是稳定的。
• CASPASE INHIBITORS BASED OF PYRIDAZINONE SCAFFOLD
  申请人：Chang Hye Kyung

  公开号：US20090291959A1

  公开（公告）日：2009-11-26

  The present invention relates to a pyridazinone derivative which can be used as a caspase inhibitor, process for the preparation thereof, and pharmaceutical composition for inhibiting caspase comprising the same.

  本发明涉及一种可用作caspase抑制剂的吡啶并咪唑酮衍生物，其制备方法以及包含该衍生物的用于抑制caspase的药物组合物。
• Caspase inhibitors based of pyridazinone scaffold
  申请人：Chang Hye Kyung

  公开号：US08481537B2

  公开（公告）日：2013-07-09

  The present invention relates to a pyridazinone derivative which can be used as a caspase inhibitor, process for the preparation thereof, and pharmaceutical composition for inhibiting caspase comprising the same.

  本发明涉及一种吡啶并咪唑酮衍生物，可用作caspase抑制剂，其制备方法以及包含该衍生物的用于抑制caspase的药物组合物。