(S)-3-(benzyloxycarbonylamino)-5-(3-(naphthalen-1-yl)propanamidooxy)-4-oxopentanoic acid | 1246744-79-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (S)-3-(benzyloxycarbonylamino)-5-(3-(naphthalen-1-yl)propanamidooxy)-4-oxopentanoic acid
• 英文别名: (3S)-5-(3-naphthalen-1-ylpropanoylamino)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
• CAS: 1246744-79-5
• 化学式: C₂₆H₂₆N₂O₇
• 分子量: 478.502
• InChiKey: ASWXZMMUPKXSHC-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  35
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  131
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 生成 (S)-3-(benzyloxycarbonylamino)-5-(3-(naphthalen-1-yl)propanamidooxy)-4-oxopentanoic acid
  参考文献：
  名称：

  Inhibition of interleukin-1β converting enzyme (ICE or caspase 1) by aspartyl acyloxyalkyl ketones and aspartyl amidooxyalkyl ketones

  摘要：

  A series of acyloxyalkyl and amidooxyalkyl ketones appended to a carbobenzyloxy aspartic acid core have been prepared. The most potent of these new inhibitors was 4i with a K(i) of 0.5 mu M. These two series provide an improved understanding of the binding requirements for the hydrophobic prime side of ICE. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.031