(S)-2-((R)-3-Amino-butyrylamino)-4-methyl-pentanoic acid (E)-(1S,2R)-1-{(E)-3-[(R)-1-carboxy-2-(3-chloro-4-methoxy-phenyl)-ethylcarbamoyl]-allyl}-2-methyl-4-phenyl-but-3-enyl ester | 220761-32-0

• 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-Amino-butyrylamino)-4-methyl-pentanoic acid (E)-(1S,2R)-1-{(E)-3-[(R)-1-carboxy-2-(3-chloro-4-methoxy-phenyl)-ethylcarbamoyl]-allyl}-2-methyl-4-phenyl-but-3-enyl ester
• CAS: 220761-32-0
• 化学式: C₃₅H₄₆ClN₃O₇
• 分子量: 656.219
• InChiKey: KQJYRVIXROIHDF-TTZYNOKMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.94
• 重原子数：
  46.0
• 可旋转键数：
  18.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  157.05
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (S)-2-((R)-3-Amino-butyrylamino)-4-methyl-pentanoic acid (E)-(1S,2R)-1-{(E)-3-[(R)-1-carboxy-2-(3-chloro-4-methoxy-phenyl)-ethylcarbamoyl]-allyl}-2-methyl-4-phenyl-but-3-enyl ester 在 五氟苯基二苯基磷酸酯 、 N,N-二异丙基乙胺 、 间氯过氧苯甲酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 (3S,7R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone
  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：

  (S)-2-((R)-3-tert-Butoxycarbonylamino-butyrylamino)-4-methyl-pentanoic acid (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-enyl ester 在 溶剂黄146 、 三氟乙酸 、 锌 作用下， 生成 (S)-2-((R)-3-Amino-butyrylamino)-4-methyl-pentanoic acid (E)-(1S,2R)-1-{(E)-3-[(R)-1-carboxy-2-(3-chloro-4-methoxy-phenyl)-ethylcarbamoyl]-allyl}-2-methyl-4-phenyl-but-3-enyl 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