(S)-2-[2-({3-[(2-Chloro-acetyl)-(3-{2-[((S)-1-methoxycarbonyl-2-methyl-propylcarbamoyl)-methylsulfanyl]-acetylamino}-propyl)-amino]-propylcarbamoyl}-methylsulfanyl)-acetylamino]-3-methyl-butyric acid methyl ester | 606966-94-3

• 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-[2-({3-[(2-Chloro-acetyl)-(3-{2-[((S)-1-methoxycarbonyl-2-methyl-propylcarbamoyl)-methylsulfanyl]-acetylamino}-propyl)-amino]-propylcarbamoyl}-methylsulfanyl)-acetylamino]-3-methyl-butyric acid methyl ester
• CAS: 606966-94-3
• 化学式: C₂₈H₄₈ClN₅O₉S₂
• 分子量: 698.302
• InChiKey: ODEJONWKSXKSOU-UIOOFZCWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.16
• 重原子数：
  45.0
• 可旋转键数：
  23.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  189.31
• 氢给体数：
  4.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  (S)-2-[2-({3-[(2-Chloro-acetyl)-(3-{2-[((S)-1-methoxycarbonyl-2-methyl-propylcarbamoyl)-methylsulfanyl]-acetylamino}-propyl)-amino]-propylcarbamoyl}-methylsulfanyl)-acetylamino]-3-methyl-butyric acid methyl ester 在 硫脲 、 sodium sulfite 作用下， 以 丙酮 、 水 为溶剂， 以61%的产率得到(S)-2-[2-({3-[(2-Mercapto-acetyl)-(3-{2-[((S)-1-methoxycarbonyl-2-methyl-propylcarbamoyl)-methylsulfanyl]-acetylamino}-propyl)-amino]-propylcarbamoyl}-methylsulfanyl)-acetylamino]-3-methyl-butyric acid methyl ester
  参考文献：
  名称：

  Synthesis of peptide dendrimers based on a β-cyclodextrin core with guest binding ability

  摘要：

  The synthesis of three first-order dendrimers based on a beta-cyclodextrin core containing fourteen Val, Phe and Val-Phe residues is described. The guest binding ability of the tetradecavalent peptidyl beta-cyclodextrin derivative has been tested by calorimetric titration and the thermodynamic parameters for the complex formation with adamantanecarboxylic acid were obtained. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01432-1
• 作为产物：
  描述：

  (S)-methyl 2-(2-chloroacetamido)-3-methylbutanoate 在 caesium carbonate 、 硫脲 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 生成 (S)-2-[2-({3-[(2-Chloro-acetyl)-(3-{2-[((S)-1-methoxycarbonyl-2-methyl-propylcarbamoyl)-methylsulfanyl]-acetylamino}-propyl)-amino]-propylcarbamoyl}-methylsulfanyl)-acetylamino]-3-methyl-butyric acid methyl ester
  参考文献：
  名称：

  Synthesis of peptide dendrimers based on a β-cyclodextrin core with guest binding ability

  摘要：

  The synthesis of three first-order dendrimers based on a beta-cyclodextrin core containing fourteen Val, Phe and Val-Phe residues is described. The guest binding ability of the tetradecavalent peptidyl beta-cyclodextrin derivative has been tested by calorimetric titration and the thermodynamic parameters for the complex formation with adamantanecarboxylic acid were obtained. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01432-1