D-Valine,3-[[(acetylamino)methyl]thio]-N-[(1,1-dimethylethoxy)carbonyl]- | 220985-57-9

• 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: D-Valine,3-[[(acetylamino)methyl]thio]-N-[(1,1-dimethylethoxy)carbonyl]-
• 英文别名: 3-(acetamidomethylsulfanyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• CAS: 220985-57-9
• 化学式: C₁₃H₂₄N₂O₅S
• 分子量: 320.41
• InChiKey: SUSPMXBDNAADFK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  21
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  130
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (2S,4S)-4-fluoropyrrolidine-2-carbonitrile; 4-methylbenzene-1-sulfonic acid 、 D-Valine,3-[[(acetylamino)methyl]thio]-N-[(1,1-dimethylethoxy)carbonyl]- 在 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  2-Cyano-4-fluoro-1-thiovalylpyrrolidine analogues as potent inhibitors of DPP-IV

  摘要：

  We report the synthesis and biological activity of a series of 2-eyano-4-fluoro-1-thiovalylpyrrolidine inhibitors of DPP-IV. Within this series, compound 19 provided a potent, selective, and orally active DPP-IV inhibitor which demonstrated a very long duration of action in both rat and dog. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.050
• 作为产物：
  描述：

  2-(tert-butoxycarbonylamino)-3-mercapto-3-methylbutanoic acid 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydroxide 作用下， 生成 D-Valine,3-[[(acetylamino)methyl]thio]-N-[(1,1-dimethylethoxy)carbonyl]-
  参考文献：
  名称：

  2-Cyano-4-fluoro-1-thiovalylpyrrolidine analogues as potent inhibitors of DPP-IV

  摘要：

  We report the synthesis and biological activity of a series of 2-eyano-4-fluoro-1-thiovalylpyrrolidine inhibitors of DPP-IV. Within this series, compound 19 provided a potent, selective, and orally active DPP-IV inhibitor which demonstrated a very long duration of action in both rat and dog. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.050