2-tert-Butoxycarbonylamino-benzoic acid (S)-1-((E)-(1S,2R)-1-{(E)-3-[(R)-2-(3-chloro-4-methoxy-phenyl)-1-(2,2,2-trichloro-ethoxycarbonyl)-ethylcarbamoyl]-allyl}-2-methyl-4-phenyl-but-3-enyloxycarbonyl)-3-methyl-butyl ester | 220761-35-3

• 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: 2-tert-Butoxycarbonylamino-benzoic acid (S)-1-((E)-(1S,2R)-1-{(E)-3-[(R)-2-(3-chloro-4-methoxy-phenyl)-1-(2,2,2-trichloro-ethoxycarbonyl)-ethylcarbamoyl]-allyl}-2-methyl-4-phenyl-but-3-enyloxycarbonyl)-3-methyl-butyl ester
• CAS: 220761-35-3
• 化学式: C₄₅H₅₂Cl₄N₂O₁₀
• 分子量: 922.727
• InChiKey: MLBXJEJWDDUNBQ-YREBTXBGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.12
• 重原子数：
  61.0
• 可旋转键数：
  19.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  155.56
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  2-tert-Butoxycarbonylamino-benzoic acid (S)-1-((E)-(1S,2R)-1-{(E)-3-[(R)-2-(3-chloro-4-methoxy-phenyl)-1-(2,2,2-trichloro-ethoxycarbonyl)-ethylcarbamoyl]-allyl}-2-methyl-4-phenyl-but-3-enyloxycarbonyl)-3-methyl-butyl ester 在 溶剂黄146 、 锌 作用下， 生成 2-tert-Butoxycarbonylamino-benzoic acid (S)-1-((E)-(1S,2R)-1-{(E)-3-[(R)-1-carboxy-2-(3-chloro-4-methoxy-phenyl)-ethylcarbamoyl]-allyl}-2-methyl-4-phenyl-but-3-enyloxycarbonyl)-3-methyl-butyl ester
  参考文献：
  名称：

  Synthesis and biological evaluation of novel cryptophycin analogs with modification in the β-alanine region

  摘要：

  Structure modification of the beta-alanine region (fragment C) of the potent antimitotic agent cryptophycin was investigated. This includes: (1) introduction of substituents at the previously unsubstituted C7 position of the macrolide ring and (:2) replacement of the (2R)-3-amino-2-methyl-propanoic acid (beta-alanine) with various (1)-amino acids to give the corresponding 15-membered unnatural cryptophycin analogs. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00682-9
• 作为产物：
  描述：

  allyl (S)-2-hydroxy-4-methylpentanoate 在 N-甲基吗啉 、 4-二甲氨基吡啶 、 四(三苯基膦)钯 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 2-tert-Butoxycarbonylamino-benzoic acid (S)-1-((E)-(1S,2R)-1-{(E)-3-[(R)-2-(3-chloro-4-methoxy-phenyl)-1-(2,2,2-trichloro-ethoxycarbonyl)-ethylcarbamoyl]-allyl}-2-methyl-4-phenyl-but-3-enyloxycarbonyl)-3-methyl-butyl ester
  参考文献：
  名称：

  Synthesis and biological evaluation of novel cryptophycin analogs with modification in the β-alanine region

  摘要：

  Structure modification of the beta-alanine region (fragment C) of the potent antimitotic agent cryptophycin was investigated. This includes: (1) introduction of substituents at the previously unsubstituted C7 position of the macrolide ring and (:2) replacement of the (2R)-3-amino-2-methyl-propanoic acid (beta-alanine) with various (1)-amino acids to give the corresponding 15-membered unnatural cryptophycin analogs. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00682-9