(S)-{2-[(S)-3-((S)-2-tert-Butoxycarbonylamino-3-cyclopropyl-propionylamino)-4-cyclopropyl-2-hydroxy-butyrylamino]-acetylamino}-phenyl-acetic acid tert-butyl ester | 905927-61-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: (S)-{2-[(S)-3-((S)-2-tert-Butoxycarbonylamino-3-cyclopropyl-propionylamino)-4-cyclopropyl-2-hydroxy-butyrylamino]-acetylamino}-phenyl-acetic acid tert-butyl ester
• CAS: 905927-61-9
• 化学式: C₃₂H₄₈N₄O₈
• 分子量: 616.755
• InChiKey: CEDSTDYIZJIQPB-LCCICSTESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.64
• 重原子数：
  44.0
• 可旋转键数：
  14.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.66
• 拓扑面积：
  172.16
• 氢给体数：
  5.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  (S)-{2-[(S)-3-((S)-2-tert-Butoxycarbonylamino-3-cyclopropyl-propionylamino)-4-cyclopropyl-2-hydroxy-butyrylamino]-acetylamino}-phenyl-acetic acid tert-butyl ester 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 以100%的产率得到(S)-{2-[(S)-3-((S)-2-Amino-3-cyclopropyl-propionylamino)-4-cyclopropyl-2-hydroxy-butyrylamino]-acetylamino}-phenyl-acetic acid tert-butyl ester; hydrochloride
  参考文献：
  名称：

  Depeptidization efforts on α-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity

  摘要：

  Depeptidization efforts of the P-3-P-2 region of P-3 capped alpha-ketoamide inhibitor of HCV NS3 serine protease I are reported. We clearly established that N-methylation of the P-2 nitrogen and modification of the P-2' carboxylic acid terminus were essential for activity in the replicon assay. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.013
• 作为产物：
  描述：

  (S)-[2-((S)-3-tert-Butoxycarbonylamino-4-cyclopropyl-2-hydroxy-butyrylamino)-acetylamino]-phenyl-acetic acid tert-butyl ester 在 N-甲基吗啉 、 盐酸 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 生成 (S)-{2-[(S)-3-((S)-2-tert-Butoxycarbonylamino-3-cyclopropyl-propionylamino)-4-cyclopropyl-2-hydroxy-butyrylamino]-acetylamino}-phenyl-acetic acid tert-butyl ester
  参考文献：
  名称：

  Depeptidization efforts on α-ketoamide inhibitors of HCV NS3-4A serine protease: Effect on HCV replicon activity

  摘要：

  Depeptidization efforts of the P-3-P-2 region of P-3 capped alpha-ketoamide inhibitor of HCV NS3 serine protease I are reported. We clearly established that N-methylation of the P-2 nitrogen and modification of the P-2' carboxylic acid terminus were essential for activity in the replicon assay. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.013