(S)-2-[2-({3-[tert-Butoxycarbonyl-(3-{2-[((S)-1-methoxycarbonyl-2-phenyl-ethylcarbamoyl)-methylsulfanyl]-acetylamino}-propyl)-amino]-propylcarbamoyl}-methylsulfanyl)-acetylamino]-3-phenyl-propionic acid methyl ester | 606966-91-0

• 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-[2-({3-[tert-Butoxycarbonyl-(3-{2-[((S)-1-methoxycarbonyl-2-phenyl-ethylcarbamoyl)-methylsulfanyl]-acetylamino}-propyl)-amino]-propylcarbamoyl}-methylsulfanyl)-acetylamino]-3-phenyl-propionic acid methyl ester
• CAS: 606966-91-0
• 化学式: C₃₉H₅₅N₅O₁₀S₂
• 分子量: 818.025
• InChiKey: DENXFKRUHFJFAA-CONSDPRKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  56.0
• 可旋转键数：
  24.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  198.54
• 氢给体数：
  4.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  (S)-2-[2-({3-[tert-Butoxycarbonyl-(3-{2-[((S)-1-methoxycarbonyl-2-phenyl-ethylcarbamoyl)-methylsulfanyl]-acetylamino}-propyl)-amino]-propylcarbamoyl}-methylsulfanyl)-acetylamino]-3-phenyl-propionic acid methyl ester 在 硫脲 、 三氟乙酸 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 生成 (S)-2-[2-({3-[(2-Mercapto-acetyl)-(3-{2-[((S)-1-methoxycarbonyl-2-phenyl-ethylcarbamoyl)-methylsulfanyl]-acetylamino}-propyl)-amino]-propylcarbamoyl}-methylsulfanyl)-acetylamino]-3-phenyl-propionic 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：

  methyl (2-chloroacetyl)-L-phenylalaninate 在 caesium carbonate 、 硫脲 作用下， 以 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 生成 (S)-2-[2-({3-[tert-Butoxycarbonyl-(3-{2-[((S)-1-methoxycarbonyl-2-phenyl-ethylcarbamoyl)-methylsulfanyl]-acetylamino}-propyl)-amino]-propylcarbamoyl}-methylsulfanyl)-acetylamino]-3-phenyl-propionic 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