methyl N-{[(1,1-dimethylethyl)oxy]carbonyl}-3-[(phenylmethyl)oxy]-L-phenylalaninate | 1024615-66-4

• 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: methyl N-{[(1,1-dimethylethyl)oxy]carbonyl}-3-[(phenylmethyl)oxy]-L-phenylalaninate
• 英文别名: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-phenylmethoxyphenyl)propanoate
• CAS: 1024615-66-4
• 化学式: C₂₂H₂₇NO₅
• 分子量: 385.46
• InChiKey: MSGWKCHZYHPGTR-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.87
• 重原子数：
  28.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  73.86
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  methyl N-{[(1,1-dimethylethyl)oxy]carbonyl}-3-[(phenylmethyl)oxy]-L-phenylalaninate 在 盐酸 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 生成 methyl 2-[(phenylmethyl)oxy]-L-phenylalaninate hydrochloride
  参考文献：
  名称：

  Thiol-based angiotensin-converting enzyme 2 inhibitors: P1′ modifications for the exploration of the S1′ subsite

  摘要：

  Explorations of the S-1' subsite of ACE2 via modi. cations of the P-1' methylene biphenyl moiety of thiol-based metalloprotease inhibitors led to improvements in ACE2 selectivity versus ACE and NEP, while maintaining potent ACE2 inhibition. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.046
• 作为产物：
  描述：

  methyl N-{[(1,1-dimethylethyl)oxo]carbonyl}-2-hydroxy-L-phenylalaninate 、 溴甲苯 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 生成 methyl N-{[(1,1-dimethylethyl)oxy]carbonyl}-3-[(phenylmethyl)oxy]-L-phenylalaninate
  参考文献：
  名称：

  Thiol-based angiotensin-converting enzyme 2 inhibitors: P1′ modifications for the exploration of the S1′ subsite

  摘要：

  Explorations of the S-1' subsite of ACE2 via modi. cations of the P-1' methylene biphenyl moiety of thiol-based metalloprotease inhibitors led to improvements in ACE2 selectivity versus ACE and NEP, while maintaining potent ACE2 inhibition. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.046

文献信息

• Thiol-based angiotensin-converting enzyme 2 inhibitors: P1′ modifications for the exploration of the S1′ subsite
  作者：David N. Deaton、Kevin P. Graham、Jeffrey W. Gross、Aaron B. Miller

  DOI：10.1016/j.bmcl.2008.01.046

  日期：2008.3

  Explorations of the S-1' subsite of ACE2 via modi. cations of the P-1' methylene biphenyl moiety of thiol-based metalloprotease inhibitors led to improvements in ACE2 selectivity versus ACE and NEP, while maintaining potent ACE2 inhibition. (C) 2008 Elsevier Ltd. All rights reserved.