(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 | 212117-67-4

• 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: (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
• CAS: 212117-67-4
• 化学式: C₂₇H₄₆N₂O₉
• 分子量: 542.67
• InChiKey: AAULCHRBWWFSCY-IVAOSVALSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.62
• 重原子数：
  38.0
• 可旋转键数：
  11.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  139.75
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  N-Boc-N-methyl-L-leucyl-D-lactic acid 、 Boc-L-MeLeu-D-PhLac-OH 、 (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 生成 (2S,5R,8S,11R,14S,17R,20S,23R)-11-Benzyl-2,8,14,20-tetraisobutyl-5,7,13,17,19-pentamethyl-4,10,16,22-tetraoxa-1,7,13,19-tetraaza-bicyclo[21.4.1]octacosan-3,6,9,12,15,18,21,28-octaone
  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-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