{2-[[3-(4-benzyloxy-phenyl)-2-tert-butoxycarbonylamino-propyl]-(toluene-4-sulfonyl)-amino]-phenyl}-acetic acid methyl ester | 932725-56-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: {2-[[3-(4-benzyloxy-phenyl)-2-tert-butoxycarbonylamino-propyl]-(toluene-4-sulfonyl)-amino]-phenyl}-acetic acid methyl ester
• CAS: 932725-56-9
• 化学式: C₃₇H₄₂N₂O₇S
• 分子量: 658.816
• InChiKey: CVHDDALNNYKRJR-HKBQPEDESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.62
• 重原子数：
  47.0
• 可旋转键数：
  13.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  111.24
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  {2-[[3-(4-benzyloxy-phenyl)-2-tert-butoxycarbonylamino-propyl]-(toluene-4-sulfonyl)-amino]-phenyl}-acetic acid methyl ester 在 盐酸 、 水 作用下， 以 甲醇 为溶剂， 反应 0.75h， 生成
  参考文献：
  名称：

  Amino acid based enantiomerically pure 3-substituted benzofused heterocycles: A new class of antithrombotic agents

  摘要：

  A diverse group of novel medium ring heterocycles derived from naturally abundant proteinogenic amino acids were evaluated for their potency towards antithrombotic activity. The more potent benzofused oxazepine and oxazocine scaffolds were diversified by incorporating different amino acids at the position number 3. Further the effect of ring size has also been taken into account and it was observed that the eight-membered oxazocines ane more potent compared to the corresponding oxazepines. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.126
• 作为产物：
  描述：

  methyl 2-(2-((4-methylphenyl)sulfonamido)phenyl)acetate 、 N-[(1S)-1-(羟基甲基)-2-[4-(苯基甲氧基)苯基]乙基]-氨基甲酸叔丁酯 在 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 为溶剂， 以68%的产率得到{2-[[3-(4-benzyloxy-phenyl)-2-tert-butoxycarbonylamino-propyl]-(toluene-4-sulfonyl)-amino]-phenyl}-acetic acid methyl ester
  参考文献：
  名称：

  Amino acid based enantiomerically pure 3-substituted benzofused heterocycles: A new class of antithrombotic agents

  摘要：

  A diverse group of novel medium ring heterocycles derived from naturally abundant proteinogenic amino acids were evaluated for their potency towards antithrombotic activity. The more potent benzofused oxazepine and oxazocine scaffolds were diversified by incorporating different amino acids at the position number 3. Further the effect of ring size has also been taken into account and it was observed that the eight-membered oxazocines ane more potent compared to the corresponding oxazepines. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.126