2(S)-tert-butoxycarbonylamino-3-[3-(3,5-dichloro-benzyl)-3H-imidazol-4-yl]-propionic acid methyl ester | 429665-92-9

• 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: 2(S)-tert-butoxycarbonylamino-3-[3-(3,5-dichloro-benzyl)-3H-imidazol-4-yl]-propionic acid methyl ester
• CAS: 429665-92-9
• 化学式: C₁₉H₂₃Cl₂N₃O₄
• 分子量: 428.315
• InChiKey: SUIIALFIGMNUBR-INIZCTEOSA-N

物化性质

• 沸点：
  590.0±50.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.85
• 重原子数：
  28.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  82.45
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2(S)-tert-butoxycarbonylamino-3-[3-(3,5-dichloro-benzyl)-3H-imidazol-4-yl]-propionic acid methyl ester 在 盐酸 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 、 水 为溶剂， 反应 72.0h， 生成 (S)-2-(((S)-1-carboxy-2-(1-(3,5-dichlorobenzyl)-1H-imidazol-5-yl)ethyl)amino)-4-methylpentanoic acid dihydrochloride
  参考文献：
  名称：

  Neuromodulation by selective angiotensin-converting enzyme 2 inhibitors

  摘要：

  DOI：

  10.1016/j.neuroscience.2022.07.003
• 作为产物：
  描述：

  l-histidine methyl ester dihydrochloride 以 甲醇 、 二氯甲烷 、 三乙胺 为溶剂， 反应 24.0h， 生成 2(S)-tert-butoxycarbonylamino-3-[3-(3,5-dichloro-benzyl)-3H-imidazol-4-yl]-propionic acid methyl ester
  参考文献：
  名称：

  Substrate-Based Design of the First Class of Angiotensin-Converting Enzyme-Related Carboxypeptidase (ACE2) Inhibitors

  摘要：

  Angiotensin-converting enzyme-related carboxypeptidase (ACE2) is a recently identified zinc metalloprotease with carboxypeptidase activity that was identified using our genomics platform. We implemented a rational design approach to identify potent and selective ACE2 inhibitors. To this end, picomolar inhibitors of ACE2 were designed and synthesized.

  DOI：

  10.1021/ja0277226

文献信息

• NOVEL SALTS, POLYMORPHS, AND SYNTHETIC PROCESSES REGARDING IMIDAZOLE DERIVATIVE
  申请人：Partridge John Joseph

  公开号：US20110319461A1

  公开（公告）日：2011-12-29

  The present invention relates to a process for producing 2-[1-(S)-carboxy-2(S)-[3-(3,5-dichloro-benzyl)-3H-imidazol-4-yl]-ethylamino]-4-methyl-pentanoic acid, as well as novel salts, including hydrates and solvates thereof, and novel crystalline and amorphous forms thereof.

  本发明涉及一种生产2-[1-(S)-羧基-2(S)-[3-(3,5-二氯苯基)-3H-咪唑-4-基]-乙基氨基]-4-甲基戊酸的方法，以及其新型盐，包括水合物和溶剂物，以及其新型晶体和非晶体形式。
• Deuterated Angiotensin-Converting Enzyme-2 (ACE-2) Inhibitors
  申请人：Dhanoa Daljit Singh

  公开号：US20220306646A1

  公开（公告）日：2022-09-29

  The present invention is concerned with novel deuterated Angiotensin-Converting Enzyme-2 (ACE-2) inhibitors of general structural formula I, their optically active enantiomers and diastereoisomers, and pharmaceutical salts and compositions thereof, as well as combination therapies which include compounds of the present invention, These compounds have high potency and selectivity for Angiotensin-Converting Enzyme-2 (ACE-2) inhibition, and are useful in the treatment of infectious respiratory diseases including the pandemic disease Covid-19, Severe Acute Respiratory Syndrome (SARS-CoV-2), Severe Acute Respiratory Syndrome (SARS-CoV), and other diseases caused by coronaviruses.