(S)-2-[(2-tert-butoxycarbonylamino-3-phenyl-propyl)-(toluene-4-sulfonyl)-amino]-benzoic acid methyl ester | 932725-40-1

• 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: (S)-2-[(2-tert-butoxycarbonylamino-3-phenyl-propyl)-(toluene-4-sulfonyl)-amino]-benzoic acid methyl ester
• 英文别名: methyl 2-[(4-methylphenyl)sulfonyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]benzoate
• CAS: 932725-40-1
• 化学式: C₂₉H₃₄N₂O₆S
• 分子量: 538.665
• InChiKey: AVHVVSSSIRQIET-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  38
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  110
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (S)-2-[(2-tert-butoxycarbonylamino-3-phenyl-propyl)-(toluene-4-sulfonyl)-amino]-benzoic 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：

  2-(4-甲基苯磺酰胺基)苯甲酸甲酯 、 N-Boc-L-苯丙氨醇 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70%的产率得到(S)-2-[(2-tert-butoxycarbonylamino-3-phenyl-propyl)-(toluene-4-sulfonyl)-amino]-benzoic 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

文献信息

• Amino acid based enantiomerically pure 3-substituted benzofused heterocycles: A new class of antithrombotic agents
  作者：Jitendra Kumar Mishra、Krishnananda Samanta、Manish Jain、Madhu Dikshit、Gautam Panda

  DOI：10.1016/j.bmcl.2009.10.126

  日期：2010.1

  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.