methyl (2S)-2-[[2-[2-[3-[(2-chloroacetyl)-[3-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylbutanoate | 606966-97-6

• 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: methyl (2S)-2-[[2-[2-[3-[(2-chloroacetyl)-[3-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylbutanoate
• CAS: 606966-97-6
• 化学式: C₃₂H₄₈ClN₅O₉S₂
• 分子量: 746.346
• InChiKey: BBUUYBQZRYMUTN-NGQVCNFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  49
• 可旋转键数：
  26
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  240
• 氢给体数：
  4
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  methyl (2S)-2-[[2-[2-[3-[(2-chloroacetyl)-[3-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylbutanoate 在 硫脲 、 sodium sulfite 作用下， 以 丙酮 、 水 为溶剂， 以53%的产率得到methyl (2S)-2-[[2-[2-[3-[3-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylacetyl]amino]propyl-(2-sulfanylacetyl)amino]propylamino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylbutanoate
  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 、 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 methyl (2S)-2-[[2-[2-[3-[(2-chloroacetyl)-[3-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]sulfanylacetyl]amino]propyl]amino]propylamino]-2-oxoethyl]sulfanylacetyl]amino]-3-methylbutanoate
  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

文献信息

• Synthesis of peptide dendrimers based on a β-cyclodextrin core with guest binding ability
  作者：Abdullah M.A. Muhanna、Emilia Ortiz-Salmerón、Luis Garcı́a-Fuentes、Juan J. Giménez-Martı́nez、Antonio Vargas-Berenguel

  DOI：10.1016/s0040-4039(03)01432-1

  日期：2003.8

  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.