(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[4-hydroxy-3,5-bis(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)phenyl]propanoyl]amino]propanoic acid | 1076240-12-4

• 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: (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[4-hydroxy-3,5-bis(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)phenyl]propanoyl]amino]propanoic acid
• CAS: 1076240-12-4
• 化学式: C₃₁H₄₅N₇O₇
• 分子量: 627.741
• InChiKey: WABYGACZGGQRHR-DVNFAMPQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.2
• 重原子数：
  45
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  224
• 氢给体数：
  9
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  (4aS,8aS)-4a,5,6,7,8,8a-hexahydro-2-quinoxalinone 、 H2N-Ala-Tyr-Ala-OH 以 water-d2 为溶剂， 反应 24.0h， 生成 (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[4-hydroxy-3-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)phenyl]propanoyl]amino]propanoic acid 、 (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[4-hydroxy-3,5-bis(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)phenyl]propanoyl]amino]propanoic acid
  参考文献：
  名称：

  Imines that React with Phenols in Water over a Wide pH Range

  摘要：

  Cyclic imine derivatives that react with phenols, including tyrosine residues of peptides, have been developed. Reactions of the imines with phenols proceeded in water over a wide pH range (pH 2-10) at room temperature to 37 degrees C and afforded Mannich products without the need of additional catalysts.

  DOI：

  10.1021/jo8017389

文献信息

• Imines that React with Phenols in Water over a Wide pH Range
  作者：Maki Minakawa、Hai-Ming Guo、Fujie Tanaka

  DOI：10.1021/jo8017389

  日期：2008.11.7

  Cyclic imine derivatives that react with phenols, including tyrosine residues of peptides, have been developed. Reactions of the imines with phenols proceeded in water over a wide pH range (pH 2-10) at room temperature to 37 degrees C and afforded Mannich products without the need of additional catalysts.