(R)-N-叔丁氧羰基-3-氨基-5-苯基戊酸 | 218608-83-4

• 物质功能分类: 生物化工 - 氨基酸及其衍生物 - 其他氨基酸衍生物
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: (R)-N-叔丁氧羰基-3-氨基-5-苯基戊酸
• 中文别名: Boc-5-苯基-D-β-正缬氨酸；BOC-(R)-3-氨基-5-苯基戊酸；BOC-D-3-氨基-5-苯基戊酸；(R)-3-(BOC-氨基)-5-苯基戊酸；(R)-3-(Boc-氨基)-5-苯基戊酸
• 英文名称: N-tert-butoxycarbonyl-3(R)-amino-5-phenylpentanoic acid
• 英文别名: N-Boc-3-(R)-amino-5-phenylpentanoic acid；(R)-3-((tert-Butoxycarbonyl)amino)-5-phenylpentanoic acid；(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
• CAS: 218608-83-4
• 化学式: C₁₆H₂₃NO₄
• 分子量: 293.363
• InChiKey: MYWZFJXOLAXENE-CYBMUJFWSA-N

物化性质

• 稳定性/保质期：

  在指定条件下稳定，远离氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  21
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S22,S24/25
• WGK Germany：
  3
• 海关编码：
  2924299090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335
• 储存条件：
  应将存放于充满惰性气体的密封容器中，并置于阴凉、干燥处。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Boc-(r)-3-amino-5-phenylpentanoic acid
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: Boc-(r)-3-amino-5-phenylpentanoic acid
CAS number: 218608-83-4

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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: C16H23NO4
Molecular weight: 293.4

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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：

  (R)-N-叔丁氧羰基-3-氨基-5-苯基戊酸 、 L-脯氨酸 在 HOAT 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 147.0h， 生成 [3-(2-(S)-carbamoyl-pyrrolidin-1-yl)-3-oxo-1-(R)-phenethyl-propyl]carbamic acid tert-butyl ester
  参考文献：
  名称：

  [EN] 2-CYANOPYRROLES AND THEIR ANALOGUES AS DDP-IV INHIBITORS
  [FR] 2-CYANOPYRROLES ET LEURS ANALOGUES EN TANT QU'INHIBITEURS DE DIPEPTIDYLPEPTIDASE-IV (DP-IV)

  摘要：

  本发明涉及具有以下式I的治疗活性和选择性抑制剂的酶DPP-IV。此外，本发明还涉及包含这些化合物的药物组合物，以及利用这些化合物制造用于治疗与DPP-IV使蛋白质失活相关的疾病的药物，例如2型糖尿病和肥胖症。

  公开号：

  WO2004089362A1

文献信息

• CONJUGATE-BASED ANTIFUNGAL AND ANTIBACTERIAL PRODRUGS
  申请人：Bapat Abhijit S.

  公开号：US20140364595A1

  公开（公告）日：2014-12-11

  The invention provides conjugate-based antifungal or antibacterial prodrugs formed by coupling at least one anti-fungal agent or antibacterial agent with at least one linker and/or carrier. The prodrugs are of formula: (i) (AFA) m -X-(L) n ; (ii) [(AFA) m′ -X] p -L; (iii) AFA-[X-(L) n′ ] q ; or (iv) (AFA) m″ -X, wherein: AFA is an antifungal agent or an antibacterial agent; L is a carrier; X is a linker; m ranges from 1 to 10; n ranges from 2 to 10; m′ is 1 to 10; p is 1 to 10; n′ is 1 to 10; and q is 1 to 10, provided that q′ and n are not both 1; and m″ is 1 to 10. The invention also provides nanoparticles comprising the conjugate-based prodrugs. Additionally, the invention also provides non-conjugated antifungal and antibacterial agents in the form of nanoparticles.

  该发明提供了由至少一种抗真菌剂或抗菌剂与至少一种连接剂和/或载体偶联形成的基于共轭的抗真菌或抗菌前药。这些前药的公式为：(i) (AFA) m -X-(L) n ; (ii) [(AFA) m′ -X] p -L; (iii) AFA-[X-(L) n′ ] q ; 或 (iv) (AFA) m″ -X，其中：AFA是抗真菌剂或抗菌剂；L是载体；X是连接剂；m范围从1到10；n范围从2到10；m′为1到10；p为1到10；n′为1到10；q为1到10，前提是q'和n不同时为1；m″为1到10。该发明还提供了包含基于共轭的前药的纳米粒子。此外，该发明还提供了以纳米粒子形式的非共轭抗真菌和抗菌剂。
• GRAMICIDIN A MUTANTS THAT FUNCTION AS ANTIBIOTICS WITH IMPROVED SOLUBILITY AND REDUCED TOXICITY
  申请人：Trustees of boston College

  公开号：US20150239936A1

  公开（公告）日：2015-08-27

  Described herein are antimicrobial peptides for use in pharmaceutical antibiotic compositions and methods of use thereof. These antimicrobial peptides are Gramicidin A (gA) peptide analogs that, in addition to having potent anti-microbial activity, have greatly increased solubility and significantly reduced toxicity in comparison to the wild-type Gramicidin A peptide.

  本文描述了用于制药抗生素组合物中的抗菌肽及其使用方法。这些抗菌肽是革兰氏阴性杆菌A（gA）肽类似物，除了具有强大的抗微生物活性外，与野生型革兰氏阴性杆菌A肽相比，它们具有极大的溶解性和显著降低的毒性。
• Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1
  作者：Richard Trilles、Dmitri Beglov、Qiujia Chen、Hongzhen He、Randall Wireman、April Reed、Spandan Chennamadhavuni、James S. Panek、Lauren E. Brown、Sandor Vajda、John A. Porco、Mark R. Kelley、Millie M. Georgiadis

  DOI：10.1021/acs.jmedchem.8b01529

  日期：2019.2.28

  for inhibition of APE1 endonuclease activity. In an iterative process, hot-spot-guided docking, characterization of inhibition of APE1 endonuclease, and cytotoxicity of cancer cells were used to design next generation macrocycles. To assess target selectivity in cells, selected macrocycles were analyzed for modulation of DNA damage. Taken together, our studies suggest that macrocycles represent a promising

  apurinic / apyrimidinic核酸内切酶1（APE1）是必不可少的碱基切除修复酶，在许多癌症中均被上调，有助于对用DNA烷化剂或氧化剂治疗的肿瘤产生抵抗力，并且最近被确定为重要的治疗靶点。在这项工作中，我们通过实验确定了APE1高分辨率晶体结构中小有机分子结合的热点，并通过使用FTMAP分析（http://ftMAP.bu.edu/）进行了计算。在这些热点的引导下，停靠了一个类似药物的大环化合物文库，然后筛选了对APE1核酸内切酶活性的抑制作用。在迭代过程中，热点引导对接，APE1核酸内切酶抑制作用的表征以及癌细胞的细胞毒性被用于设计下一代大环化合物。为了评估细胞中的靶标选择性，分析了选定的大环化合物对DNA损伤的调节作用。综上所述，我们的研究表明，大环化合物代表了一种有前途的抑制癌细胞中APE1的化合物。
• SUBSTITUTED PYRAZOLE AND TRIAZOLE COMPOUNDS AS KSP INHIBITORS
  申请人：Xia Yi

  公开号：US20100034813A1

  公开（公告）日：2010-02-11

  Disclosed are new substituted pyrazole and triazole compounds of Formula (I) and pharmaceutically acceptable salts, esters or prodrugs thereof, compositions of the derivatives together with pharmaceutically acceptable carriers, and uses thereof:

  本发明公开了新的取代吡唑和三唑化合物的化学式（I）及其药学上可接受的盐、酯或前药，以及这些衍生物与药学上可接受的载体的组合物和它们的用途。
• Lin28/let-7 crystal structures, purification protocols, and molecular probes suitable for screening assays and therapeutics
  申请人：PRESIDENT AND FELLOWS OF HARVARD COLLEGE

  公开号：US10000756B2

  公开（公告）日：2018-06-19

  The invention provides compositions and methods for regulating microRNA (miRNA) biogenesis. The invention also relates to compositions and methods for treating or preventing cancer in a subject in need thereof.

  本发明提供了调节微RNA（miRNA）生物发生的组合物和方法。本发明还涉及用于治疗或预防癌症的组合物和方法。