methyl-4-oxo-5-(trifluoroacetylamino)-5-hexenoate | 1310451-02-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: methyl-4-oxo-5-(trifluoroacetylamino)-5-hexenoate
• 英文别名: Methyl 4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hex-5-enoate
• CAS: 1310451-02-5
• 化学式: C₉H₁₀F₃NO₄
• 分子量: 253.178
• InChiKey: LHQPDJBAOIURFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  72.5
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  methyl-4-oxo-5-(trifluoroacetylamino)-5-hexenoate 在 lithium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 1.0h， 以50%的产率得到4-oxo-5-(trifluoroacetylamino)-5-hexenoic acid
  参考文献：
  名称：

  Synthesis and antibacterial activity of alaremycin derivatives for the porphobilinogen synthase

  摘要：

  The preparation and the antibacterial activity of alaremycin derivatives such as their CF(3)-derivatives and (R)- and (S)-4-oxo-5-acetylaminohexanoic acid for the porphobilinogen synthase (PBGS), were described. The IC(50) values of the antibacterial activity of the prepared materials for the inhibitor of PBGS, were determined using PBGS assay. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.03.106
• 作为产物：
  描述：

  methyl 5-azido-4-oxohexanoate 、 三氟甲磺酸 在 sodium perrhenate 作用下， 以 四氯化碳 、 三氟乙酸酐 为溶剂， 反应 12.0h， 以60%的产率得到methyl-4-oxo-5-(trifluoroacetylamino)-5-hexenoate
  参考文献：
  名称：

  Synthesis and antibacterial activity of alaremycin derivatives for the porphobilinogen synthase

  摘要：

  The preparation and the antibacterial activity of alaremycin derivatives such as their CF(3)-derivatives and (R)- and (S)-4-oxo-5-acetylaminohexanoic acid for the porphobilinogen synthase (PBGS), were described. The IC(50) values of the antibacterial activity of the prepared materials for the inhibitor of PBGS, were determined using PBGS assay. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.03.106