[(2-Methyl-2-phenyl-propyl)-(3-phenyl-propionyl)-amino]-acetic acid ethyl ester | 163724-97-8

• 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: [(2-Methyl-2-phenyl-propyl)-(3-phenyl-propionyl)-amino]-acetic acid ethyl ester
• CAS: 163724-97-8
• 化学式: C₂₃H₂₉NO₃
• 分子量: 367.488
• InChiKey: SXSSSFHYZWTSLT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.99
• 重原子数：
  27.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  46.61
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  [(2-Methyl-2-phenyl-propyl)-(3-phenyl-propionyl)-amino]-acetic acid ethyl ester 在 氢氧化钾 作用下， 以 甲醇 为溶剂， 生成 [(2-Methyl-2-phenyl-propyl)-(3-phenyl-propionyl)-amino]-acetic acid
  参考文献：
  名称：

  Rational design of boropeptide thrombin inhibitors: β,β-dialkyl-phenethylglycine P2 analogs of DuP 714 with greater selectivity over complement factor I and an improved safety profile

  摘要：

  The potent boropeptide thrombin inhibitor DuP 714 caused side effects in laboratory animals that appear to be related to its ability to inhibit complement factor I, thereby activating the complement cascade. Using X-ray crystal structure information, we have designed compounds that have greater selectivity for thrombin over factor I and that have reduced tendency to produce these side effects. (C) 1998 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(98)00013-4
• 作为产物：
  描述：

  2,2-二甲基苯乙酸甲酯 在 N-甲基吗啉 、 lithium aluminium tetrahydride 、 sodium cyanoborohydride 、 pyridinium chlorochromate 作用下， 以 四氢呋喃 、 甲醇 、 乙醚 、 二氯甲烷 为溶剂， 生成 [(2-Methyl-2-phenyl-propyl)-(3-phenyl-propionyl)-amino]-acetic acid ethyl ester
  参考文献：
  名称：

  Rational design of boropeptide thrombin inhibitors: β,β-dialkyl-phenethylglycine P2 analogs of DuP 714 with greater selectivity over complement factor I and an improved safety profile

  摘要：

  The potent boropeptide thrombin inhibitor DuP 714 caused side effects in laboratory animals that appear to be related to its ability to inhibit complement factor I, thereby activating the complement cascade. Using X-ray crystal structure information, we have designed compounds that have greater selectivity for thrombin over factor I and that have reduced tendency to produce these side effects. (C) 1998 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(98)00013-4