(2S,3R)-2-Hydroxy-3-[(S)-2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethylcarbamoyl]-2,5-dimethyl-hexanoic acid | 207686-09-7

• 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: (2S,3R)-2-Hydroxy-3-[(S)-2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethylcarbamoyl]-2,5-dimethyl-hexanoic acid
• CAS: 207686-09-7
• 化学式: C₂₀H₃₀N₂O₆
• 分子量: 394.468
• InChiKey: WQWRXJHPBRGEAN-FTRWYGJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.97
• 重原子数：
  28.0
• 可旋转键数：
  10.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  124.96
• 氢给体数：
  4.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (2S,3R)-2-Hydroxy-3-[(S)-2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethylcarbamoyl]-2,5-dimethyl-hexanoic acid 在 palladium on activated charcoal 二氯特诺 、 氢气 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 (2S,3R)-N,2-dihydroxy-N'-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-methyl-3-(2-methylpropyl)butanediamide
  参考文献：
  名称：

  Structure-based design and synthesis of a series of hydroxamic acids with a quaternary-hydroxy group in P1 as inhibitors of matrix metalloproteinases

  摘要：

  Examination of the S1 area of the active site of pro-stromelysin has led us to the design of novel and potent inhibitors of matrix metalloproteinases containing constrained quaternary-hydroxy group at pi. The synthesis and biological activity of these compounds with variations at P1', P2', and P3' will be described. (C) 1998 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00125-5
• 作为产物：
  描述：

  (S)-2-amino-3-(4-methoxyphenyl)-N-methylpropionamide 在 lithium hydroxide 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 (2S,3R)-2-Hydroxy-3-[(S)-2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethylcarbamoyl]-2,5-dimethyl-hexanoic acid
  参考文献：
  名称：

  Structure-based design and synthesis of a series of hydroxamic acids with a quaternary-hydroxy group in P1 as inhibitors of matrix metalloproteinases

  摘要：

  Examination of the S1 area of the active site of pro-stromelysin has led us to the design of novel and potent inhibitors of matrix metalloproteinases containing constrained quaternary-hydroxy group at pi. The synthesis and biological activity of these compounds with variations at P1', P2', and P3' will be described. (C) 1998 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00125-5