tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate | 218167-54-5

• 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
• 英文名称: tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
• CAS: 218167-54-5
• 化学式: C₃₂H₄₆N₂O₄
• 分子量: 522.728
• InChiKey: MHBPQOVBKBOKAR-STROYTFGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  38
• 可旋转键数：
  15
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  84.5
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate 在 盐酸 作用下， 以 二氯甲烷 为溶剂， 生成 (R)-3-[(S)-2,2-Dimethyl-1-((R)-1-phenyl-propylcarbamoyl)-propylcarbamoyl]-6-phenyl-hexanoic acid
  参考文献：
  名称：

  Selectivity of inhibition of matrix metalloproteases MMP-3 and MMP-2 by succinyl hydroxamates and their carboxylic acid analogues is dependent on P3′ group chirality

  摘要：

  Structure-activity relationships are described for a series of succinyl hydroxamic acids 1a-o and their carboxylic acid analogues 2a-o as inhibitors of matrix metalloproteases MMP-3 and MMP-2. For this series (P1' =(CH2)(3)Ph, P2'=t-Bu) selectivity for the inhibition of MMP-2 was found to be strongly dependent on P3' (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00719-8
• 作为产物：
  描述：

  tert-leucine benzyl ester 在 palladium on activated charcoal 2,3,5-三甲基吡啶 、 氢气 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 、 水 为溶剂， 20.0 ℃ 、300.0 kPa 条件下， 反应 18.0h， 生成 tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylpropyl]amino]butan-2-yl]carbamoyl]-6-phenylhexanoate
  参考文献：
  名称：

  Selectivity of inhibition of matrix metalloproteases MMP-3 and MMP-2 by succinyl hydroxamates and their carboxylic acid analogues is dependent on P3′ group chirality

  摘要：

  Structure-activity relationships are described for a series of succinyl hydroxamic acids 1a-o and their carboxylic acid analogues 2a-o as inhibitors of matrix metalloproteases MMP-3 and MMP-2. For this series (P1' =(CH2)(3)Ph, P2'=t-Bu) selectivity for the inhibition of MMP-2 was found to be strongly dependent on P3' (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00719-8