allyl (2S)-2-[3'-N-(tert-Butoxycarbonyl)amino-3'-(R)-benzylpropanoyloxy]-4-methylpentanoate | 193070-97-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: allyl (2S)-2-[3'-N-(tert-Butoxycarbonyl)amino-3'-(R)-benzylpropanoyloxy]-4-methylpentanoate
• 英文别名: Boc-bAla(3R-Bn)-OLeu-Oallyl；prop-2-enyl (2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]oxypentanoate
• CAS: 193070-97-2
• 化学式: C₂₄H₃₅NO₆
• 分子量: 433.545
• InChiKey: AVZCNZOOCYBDSV-UXHICEINSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  31
• 可旋转键数：
  15
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  90.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  allyl (2S)-2-[3'-N-(tert-Butoxycarbonyl)amino-3'-(R)-benzylpropanoyloxy]-4-methylpentanoate 在 N-甲基吗啉 、 四(三苯基膦)钯 作用下， 以 四氢呋喃 为溶剂， 生成 (2S)-2-[3'-(tert-Butoxycarbonyl)amino-3'-(R)-benzylpropanoyloxy]-4-methylpentanoic Acid
  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：

  (R)-3-叔丁氧羰基氨基-4-苯基丁酸 、 allyl (S)-2-hydroxy-4-methylpentanoate 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 allyl (2S)-2-[3'-N-(tert-Butoxycarbonyl)amino-3'-(R)-benzylpropanoyloxy]-4-methylpentanoate
  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

文献信息

• Synthesis and biological evaluation of novel cryptophycin analogs with modification in the β-alanine region
  作者：Chuan Shih、Lynn S. Gossett、Joseph M. Gruber、C.Sue Grossman、Sherri L. Andis、Richard M. Schultz、John F. Worzalla、Tom H. Corbett、James T. Metz

  DOI：10.1016/s0960-894x(98)00682-9

  日期：1999.1

  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.