tert-butyl (4S,5S)-5-((R)-3-(butylamino)-2-methyl-3-oxopropyl)-4-((isopropylamino)methyl)-2,2-dimethyloxazolidine-3-carboxylate | 1187941-18-9

• 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: tert-butyl (4S,5S)-5-((R)-3-(butylamino)-2-methyl-3-oxopropyl)-4-((isopropylamino)methyl)-2,2-dimethyloxazolidine-3-carboxylate
• CAS: 1187941-18-9
• 化学式: C₂₂H₄₃N₃O₄
• 分子量: 413.601
• InChiKey: KRSUPAVEEPQXKJ-SQNIBIBYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.67
• 重原子数：
  29.0
• 可旋转键数：
  9.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  79.9
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  4-乙炔基-3-(3-甲氧基-丙氧基)-苯甲酸 、 tert-butyl (4S,5S)-5-((R)-3-(butylamino)-2-methyl-3-oxopropyl)-4-((isopropylamino)methyl)-2,2-dimethyloxazolidine-3-carboxylate 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 三乙胺 作用下， 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  The P1 N-isopropyl motif bearing hydroxyethylene dipeptide isostere analogues of aliskiren are in vitro potent inhibitors of the human aspartyl protease renin

  摘要：

  Novel nonpeptide small molecule renin inhibitors bearing an N-isopropyl P-1 motif were designed based on initial lead structures 1 and aliskiren (2). (P-3-P-1)-Benzamide derivatives such as 9a and 34, as well as the corresponding P-1 basic tertiary amine derivatives 10 and 35 were found to display low nanomolar inhibition against human renin in vitro. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.128
• 作为产物：
  描述：

  、 丙酮 在 sodium cyanoborohydride 作用下， 生成 tert-butyl (4S,5S)-5-((R)-3-(butylamino)-2-methyl-3-oxopropyl)-4-((isopropylamino)methyl)-2,2-dimethyloxazolidine-3-carboxylate
  参考文献：
  名称：

  The P1 N-isopropyl motif bearing hydroxyethylene dipeptide isostere analogues of aliskiren are in vitro potent inhibitors of the human aspartyl protease renin

  摘要：

  Novel nonpeptide small molecule renin inhibitors bearing an N-isopropyl P-1 motif were designed based on initial lead structures 1 and aliskiren (2). (P-3-P-1)-Benzamide derivatives such as 9a and 34, as well as the corresponding P-1 basic tertiary amine derivatives 10 and 35 were found to display low nanomolar inhibition against human renin in vitro. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.128