methyl (2S)-2-[[3,5-bis[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]-4-methylsulfanylbutanoate | 1514777-07-1

• 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-[[3,5-bis[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]-4-methylsulfanylbutanoate
• CAS: 1514777-07-1
• 化学式: C₂₇H₃₉N₃O₉S₃
• 分子量: 645.819
• InChiKey: VKKUPTYEPLRHGA-ACRUOGEOSA-N

物化性质

• 沸点：
  878.4±65.0 °C(predicted)
• 密度：
  1.262±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  42
• 可旋转键数：
  21
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  242
• 氢给体数：
  3
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  (2S)-2-氨基-4-甲硫基丁酸甲酯 、 均苯三甲酸 在 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以78.4%的产率得到methyl (2S)-2-[[3,5-bis[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]benzoyl]amino]-4-methylsulfanylbutanoate
  参考文献：
  名称：

  Porous Organic Material from Discotic Tricarboxyamide: Side Chain–Core interactions

  摘要：

  The benzene-1,3,5-tricarboxyamide containing three L-methionine (1) self-assemble through 3-fold amide-amide hydrogen bonds and pi-pi stacking to fabricate one-dimensional nanorod like structure. However, the tyrosine analogue (2) carrying multiple H-bonding side chains lost the C-3 symmetry and 3-fold amide-amide hydrogen bonds and developed a porous structure. The porous material exhibits ten times more N-2 sorption (155 cc/g) than the columnar one, indicating that side chain-core interactions have a drastic effect on structure and function.

  DOI：

  10.1021/ol402865t

文献信息

• Porous Organic Material from Discotic Tricarboxyamide: Side Chain–Core interactions
  作者：Poulami Jana、Arpita Paikar、Santu Bera、Suman Kumar Maity、Debasish Haldar

  DOI：10.1021/ol402865t

  日期：2014.1.3

  The benzene-1,3,5-tricarboxyamide containing three L-methionine (1) self-assemble through 3-fold amide-amide hydrogen bonds and pi-pi stacking to fabricate one-dimensional nanorod like structure. However, the tyrosine analogue (2) carrying multiple H-bonding side chains lost the C-3 symmetry and 3-fold amide-amide hydrogen bonds and developed a porous structure. The porous material exhibits ten times more N-2 sorption (155 cc/g) than the columnar one, indicating that side chain-core interactions have a drastic effect on structure and function.