methyl (2S)-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoyl]amino]-3-phenylpropanoate | 184954-64-1

• 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-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoyl]amino]-3-phenylpropanoate
• CAS: 184954-64-1
• 化学式: C₂₆H₃₄N₄O₅S
• 分子量: 514.646
• InChiKey: SVCOQNIWFHKOAQ-NRFANRHFSA-N

物化性质

• 密度：
  1.204±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  36
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  150
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl (2S)-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoyl]amino]-3-phenylpropanoate 在 三氟乙酸 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 170.0h， 生成 2-[4-(3-{2-[3-(4-Amino-cyclohexyl)-thioureido]-ethyl}-thioureidomethyl)-benzoylamino]-3-phenyl-propionic acid methyl ester
  参考文献：
  名称：

  Solid and Solution Phase Organic Syntheses of Oligomeric Thioureas

  摘要：

  In order to study supramolecular architectures built from unnatural oligomeric and polymeric structures, one must first have an efficient synthetic strategy to produce them. Oligomers built from thiourea groups should form complex secondary and tertiary structures due to the hydrogen-bonding capabilities of the thioureas. Herein, both solution and solid phase synthetic procedures that yield oligomeric thioureas are described. They rely on the coupling of an isothiocyanate with an amine to produce the thiourea linkage. The monomers are derived from simple diamines. Higher yields are achieved using the solid phase method due to the ability to easily monitor the extent of reaction, to use a large excess of reagent, and to perform purification after cleavage from the solid support. A variety of oligomers are given as examples. The procedure is quite general, should be easily extended to complex monomers, and will allow the investigation of intramolecular and intermolecular interactions.

  DOI：

  10.1021/jo9614102
• 作为产物：
  描述：

  4-氨甲基苯甲酸 在 sodium hydroxide 、 potassium carbonate 、 N,N'-二环己基碳二亚胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 水 、 叔丁醇 为溶剂， 反应 133.0h， 生成 methyl (2S)-2-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoyl]amino]-3-phenylpropanoate
  参考文献：
  名称：

  Solid and Solution Phase Organic Syntheses of Oligomeric Thioureas

  摘要：

  In order to study supramolecular architectures built from unnatural oligomeric and polymeric structures, one must first have an efficient synthetic strategy to produce them. Oligomers built from thiourea groups should form complex secondary and tertiary structures due to the hydrogen-bonding capabilities of the thioureas. Herein, both solution and solid phase synthetic procedures that yield oligomeric thioureas are described. They rely on the coupling of an isothiocyanate with an amine to produce the thiourea linkage. The monomers are derived from simple diamines. Higher yields are achieved using the solid phase method due to the ability to easily monitor the extent of reaction, to use a large excess of reagent, and to perform purification after cleavage from the solid support. A variety of oligomers are given as examples. The procedure is quite general, should be easily extended to complex monomers, and will allow the investigation of intramolecular and intermolecular interactions.

  DOI：

  10.1021/jo9614102