4-(4-Heptoxyanilino)-4-oxobutanoic acid | 880563-54-2

• 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: 4-(4-Heptoxyanilino)-4-oxobutanoic acid
• CAS: 880563-54-2
• 化学式: C₁₇H₂₅NO₄
• 分子量: 307.39
• InChiKey: OPTHWTMSZLKORS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  22
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(4-Heptoxyanilino)-4-oxobutanoic acid 、 Fmoc-L-苯丙氨酸 在 哌啶 、 rink amide MBHA resin 、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以5.4%的产率得到N'-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-(4-heptoxyphenyl)butanediamide
  参考文献：
  名称：

  An approach for differentiating isozymes. Construction of libraries containing short aromatic peptides as part of a method to design selective inhibitors against lipases

  摘要：

  Through synthesis and assays of peptidyl substrates, we could select substrates having peptidyl complementary against lipases. The best substrate showed 20-fold improved K-m relative to non-peptidyl substrate. Using this information, we generated selective inhibitors. Lipase activities with peptidyl substrates were represented as fingerprints. Differences in fingerprints reflect different structures near active site of lipases, could be used for generating selective inhibitors. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.03.048
• 作为产物：
  描述：

  对庚烷氧基硝基苯 在 palladium on activated charcoal 、 氢气 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 19.0h， 生成 4-(4-Heptoxyanilino)-4-oxobutanoic acid
  参考文献：
  名称：

  An approach for differentiating isozymes. Construction of libraries containing short aromatic peptides as part of a method to design selective inhibitors against lipases

  摘要：

  Through synthesis and assays of peptidyl substrates, we could select substrates having peptidyl complementary against lipases. The best substrate showed 20-fold improved K-m relative to non-peptidyl substrate. Using this information, we generated selective inhibitors. Lipase activities with peptidyl substrates were represented as fingerprints. Differences in fingerprints reflect different structures near active site of lipases, could be used for generating selective inhibitors. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.03.048