(S)-2-{(R)-3-[(S)-2-(tert-Butoxycarbonyl-methyl-amino)-4-methyl-pentanoyloxy]-2-oxo-azepan-1-yl}-4-methyl-pentanoic acid (R)-1-benzyloxycarbonyl-ethyl ester | 212117-66-3

• 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: (S)-2-{(R)-3-[(S)-2-(tert-Butoxycarbonyl-methyl-amino)-4-methyl-pentanoyloxy]-2-oxo-azepan-1-yl}-4-methyl-pentanoic acid (R)-1-benzyloxycarbonyl-ethyl ester
• CAS: 212117-66-3
• 化学式: C₃₄H₅₂N₂O₉
• 分子量: 632.795
• InChiKey: SWBIHGOTCPTSEW-CPKBAGSISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.28
• 重原子数：
  45.0
• 可旋转键数：
  13.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  128.75
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  (S)-2-{(R)-3-[(S)-2-(tert-Butoxycarbonyl-methyl-amino)-4-methyl-pentanoyloxy]-2-oxo-azepan-1-yl}-4-methyl-pentanoic acid (R)-1-benzyloxycarbonyl-ethyl ester 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 以91%的产率得到(S)-2-{(R)-3-[(S)-2-(tert-Butoxycarbonyl-methyl-amino)-4-methyl-pentanoyloxy]-2-oxo-azepan-1-yl}-4-methyl-pentanoic acid (R)-1-carboxy-ethyl ester
  参考文献：
  名称：

  Epsilon-lactam analogs of the anthelmintic cyclodepsipeptide PF1022A

  摘要：

  Conformationally restricted analogs of the anthelmintic cyclodepsipeptide PF1022A 1 were prepared by fusing a seven-membered lactam ring onto the macrocycle. Following the preparation of cyclodepsipeptide (CDP) 2 by classical chemical methods, CDPs 2 and 3 were synthesized using solid phase methodology involving cyclization-cleavage from an oxime resin. (C) 1998 Elsevier Science Ltd; All rights reserved.

  DOI：

  10.1016/s0040-4039(98)01075-2
• 作为产物：
  描述：

  benzyl (2S)-2-({4-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]butyl}amino)-4-methylpentanoate 在 palladium on activated charcoal 4-二甲氨基吡啶 、 氢气 、 N,N'-二环己基碳二亚胺 作用下， 以 乙醇 、 二氯甲烷 、 邻二甲苯 、 间二甲苯 、 xylene 为溶剂， 生成 (S)-2-{(R)-3-[(S)-2-(tert-Butoxycarbonyl-methyl-amino)-4-methyl-pentanoyloxy]-2-oxo-azepan-1-yl}-4-methyl-pentanoic acid (R)-1-benzyloxycarbonyl-ethyl ester
  参考文献：
  名称：

  Epsilon-lactam analogs of the anthelmintic cyclodepsipeptide PF1022A

  摘要：

  Conformationally restricted analogs of the anthelmintic cyclodepsipeptide PF1022A 1 were prepared by fusing a seven-membered lactam ring onto the macrocycle. Following the preparation of cyclodepsipeptide (CDP) 2 by classical chemical methods, CDPs 2 and 3 were synthesized using solid phase methodology involving cyclization-cleavage from an oxime resin. (C) 1998 Elsevier Science Ltd; All rights reserved.

  DOI：

  10.1016/s0040-4039(98)01075-2