(2R,4R)-4-(ethoxycarbonyl)-2,4-dimethylbutyric acid | 82924-08-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: (2R,4R)-4-(ethoxycarbonyl)-2,4-dimethylbutyric acid
• 英文别名: (2r,4r)-2,4-Dimethylglutaric acid monoethyl ester；(2R,4R)-5-ethoxy-2,4-dimethyl-5-oxopentanoic acid
• CAS: 82924-08-1
• 化学式: C₉H₁₆O₄
• 分子量: 188.224
• InChiKey: MNXZVCKURKLPDR-RNFRBKRXSA-N

物化性质

• 沸点：
  295.0±23.0 °C(Predicted)
• 密度：
  1.069±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  13
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (2R,4R)-4-(ethoxycarbonyl)-2,4-dimethylbutyric acid 在 草酰氯 作用下， 以100%的产率得到(2R,4R)-4-(ethoxycarbonyl)-2,4-dimethylbutyryl chloride
  参考文献：
  名称：

  Angiotensin converting enzyme inhibitors: 1-glutarylindoline-2-carboxylic acid derivatives

  摘要：

  The preparation of a series of 1-glutarylindoline-2(S)-carboxylic acid derivatives, 6a-v and 21a-c, is described. The above compounds were tested for inhibition of angiotensin converting enzyme. The structure-activity relationship of the series is also discussed. Compound 6u, the most potent member of the series, had an in vitro IC50 of 4.8 X 10(-9) M. Compound 6v, an ethyl ester of 6u, lowered blood pressure 70 mm in spontaneous hypertensive rats at an oral dose of 30 mg/kg.

  DOI：

  10.1021/jm00363a012
• 作为产物：
  描述：

  (-)-(R,R)-2,4-二甲基戊二酸 在 乙酰氯 作用下， 反应 3.0h， 生成 (2R,4R)-4-(ethoxycarbonyl)-2,4-dimethylbutyric acid
  参考文献：
  名称：

  Angiotensin converting enzyme inhibitors: 1-glutarylindoline-2-carboxylic acid derivatives

  摘要：

  The preparation of a series of 1-glutarylindoline-2(S)-carboxylic acid derivatives, 6a-v and 21a-c, is described. The above compounds were tested for inhibition of angiotensin converting enzyme. The structure-activity relationship of the series is also discussed. Compound 6u, the most potent member of the series, had an in vitro IC50 of 4.8 X 10(-9) M. Compound 6v, an ethyl ester of 6u, lowered blood pressure 70 mm in spontaneous hypertensive rats at an oral dose of 30 mg/kg.

  DOI：

  10.1021/jm00363a012

文献信息

• J. Med. Chem. 1983, 26, 1277-1282
  作者：

  DOI：——

  日期：——
• GRUENFELD, N.
  作者：GRUENFELD, N.

  DOI：——

  日期：——
• 1-CARBOXYALKANOYLPERHYDROINDOLE-2-CARBOXYLIC ACIDS AND DERIVATIVES
  申请人：CIBA-GEIGY AG

  公开号：EP0105919A1

  公开（公告）日：1984-04-25
• US4374847A
  申请人：——

  公开号：US4374847A

  公开（公告）日：1983-02-22
• US4401818A
  申请人：——

  公开号：US4401818A

  公开（公告）日：1983-08-30