(S)-3-Benzyloxycarbonylamino-5-(3,5-dimethyl-pyrazol-1-yl)-5-oxo-pentanoic acid tert-butyl ester | 88795-54-4

• 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: (S)-3-Benzyloxycarbonylamino-5-(3,5-dimethyl-pyrazol-1-yl)-5-oxo-pentanoic acid tert-butyl ester
• CAS: 88795-54-4
• 化学式: C₂₂H₂₉N₃O₅
• 分子量: 415.489
• InChiKey: DZKUFULJXIYFIL-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.56
• 重原子数：
  30.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  99.52
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (S)-3-Benzyloxycarbonylamino-5-(3,5-dimethyl-pyrazol-1-yl)-5-oxo-pentanoic acid tert-butyl ester 在 lithium aluminium tetrahydride 、 氢气 作用下， 以 四氢呋喃 为溶剂， 生成 (S)-3-Benzyloxycarbonylamino-5,5-diethoxy-pentanoic acid tert-butyl ester
  参考文献：
  名称：

  Peptidyl β-homo-aspartals: Specific inhibitors of interleukin-1β converting enzyme and its homologues (caspases)

  摘要：

  Inhibition of interleukin-1 beta converting enzyme (ICE), apopain, papain, thrombin and trypsin with substrate like peptidyl L- and D-alpha-aldehydes and their L-beta-homo-aldehyde analogues was investigated. The L-beta-homo-aspartals appear to be specific inhibitors for ICE and its homologues; the other enzymes were not inhibited with such L-beta-homo aldehydes. Papain shows tolerance for D-residues at P-1 depending on their chiral stability. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00244-3
• 作为产物：
  描述：

  methyl t-butyl (3R)-3-benzyloxycarbonylaminoglutarate 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 (S)-3-Benzyloxycarbonylamino-5-(3,5-dimethyl-pyrazol-1-yl)-5-oxo-pentanoic acid tert-butyl ester
  参考文献：
  名称：

  Peptidyl β-homo-aspartals: Specific inhibitors of interleukin-1β converting enzyme and its homologues (caspases)

  摘要：

  Inhibition of interleukin-1 beta converting enzyme (ICE), apopain, papain, thrombin and trypsin with substrate like peptidyl L- and D-alpha-aldehydes and their L-beta-homo-aldehyde analogues was investigated. The L-beta-homo-aspartals appear to be specific inhibitors for ICE and its homologues; the other enzymes were not inhibited with such L-beta-homo aldehydes. Papain shows tolerance for D-residues at P-1 depending on their chiral stability. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00244-3