(S)-2-(2-Bromo-benzoylamino)-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid methyl ester | 501084-80-6

• 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: (S)-2-(2-Bromo-benzoylamino)-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid methyl ester
• CAS: 501084-80-6
• 化学式: C₂₄H₁₉BrCl₂N₂O₄
• 分子量: 550.236
• InChiKey: RYCYNTOPQVMYBT-FQEVSTJZSA-N

物化性质

• 沸点：
  639.0±55.0 °C(Predicted)
• 密度：
  1.516±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.52
• 重原子数：
  33.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  84.5
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (S)-2-(2-Bromo-benzoylamino)-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid methyl ester 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 生成 (S)-2-(2-Bromo-benzoylamino)-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
  参考文献：
  名称：

  N-Aroyl-l-Phenylalanine Derivatives as VCAM/VLA-4 Antagonists

  摘要：

  A series of N-benzoyl-4-[(2,6-dichlorobenzoyl)amino]-L-phenylalanine derivatives was prepared in order to optimize the substitution on the N-benzoyl moiety for VCAM/VLA-4 antagonist activity. Disubstitution in the 2- and 6-positions is favored and a range of small alkyl and halogen are tolerated. A model of the bioactive conformation of these compounds is proposed. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00387-6
• 作为产物：
  描述：

  2,6-二氯苯甲酰氯 在 盐酸 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 16.0h， 生成 (S)-2-(2-Bromo-benzoylamino)-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid methyl ester
  参考文献：
  名称：

  N-Aroyl-l-Phenylalanine Derivatives as VCAM/VLA-4 Antagonists

  摘要：

  A series of N-benzoyl-4-[(2,6-dichlorobenzoyl)amino]-L-phenylalanine derivatives was prepared in order to optimize the substitution on the N-benzoyl moiety for VCAM/VLA-4 antagonist activity. Disubstitution in the 2- and 6-positions is favored and a range of small alkyl and halogen are tolerated. A model of the bioactive conformation of these compounds is proposed. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00387-6