(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoic acid | 272784-38-0

• 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: (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoic acid
• CAS: 272784-38-0
• 化学式: C₂₉H₂₆N₂O₄
• 分子量: 466.536
• InChiKey: RQBROEVOERHIRF-UIOOFZCWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  35
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  86.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoic acid 生成 (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(2-phenylethyl)phenyl]propanoic acid
  参考文献：
  名称：

  N -Benzylpyroglutamyl- l -phenylalanine derivatives as VCAM/VLA-4 antagonists

  摘要：

  A series of N-(N-benzylpyroglutamyl)-4-substituted-L-phenylalanine derivatives was prepared as VLA-4/VCAM antagonists. Analogues substituted by electron deficient benzoylamino groups bearing bulky ortho substituents had low-nM potency in an ELISA assay and low-mu M activity in a cell based assay. (C) 2000 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00089-5
• 作为产物：
  描述：

  在 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 (2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoic acid
  参考文献：
  名称：

  N -Benzylpyroglutamyl- l -phenylalanine derivatives as VCAM/VLA-4 antagonists

  摘要：

  A series of N-(N-benzylpyroglutamyl)-4-substituted-L-phenylalanine derivatives was prepared as VLA-4/VCAM antagonists. Analogues substituted by electron deficient benzoylamino groups bearing bulky ortho substituents had low-nM potency in an ELISA assay and low-mu M activity in a cell based assay. (C) 2000 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00089-5