methyl 5-((methoxycarbonyl)amino)-2,2-dimethylpentanoate | 1593869-87-4

• 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 5-((methoxycarbonyl)amino)-2,2-dimethylpentanoate
• CAS: 1593869-87-4
• 化学式: C₁₀H₁₉NO₄
• 分子量: 217.265
• InChiKey: ABTGHUYGEMZFFB-UHFFFAOYSA-N

物化性质

• 沸点：
  297.7±23.0 °C(predicted)
• 密度：
  1.037±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.32
• 重原子数：
  15.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  64.63
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  methyl 5-((methoxycarbonyl)amino)-2,2-dimethylpentanoate 以 四氢呋喃 、 水 为溶剂， 反应 6.0h， 生成 5-((methoxycarbonyl)amino)-2,2-dimethylpentanoic acid
  参考文献：
  名称：

  Undesired versus designed enzymatic cleavage of linkers for liver targeting

  摘要：

  A design for the selective release of drug molecules in the liver was tested, involving the attachment of a representative active agent by an ester linkage to various 2-substituted 5-aminovaleric acid carbamates. The anticipated pathway of carboxylesterase-1-mediated carbamate cleavage followed by lactamization and drug release was frustrated by unexpectedly high sensitivity of the ester linkage toward hydrolysis by carboxylesterase-2 and other microsomal components. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.126
• 作为产物：
  描述：

  1-Aza-2-methoxy-3-methyl-1-cyclohexene 在 盐酸 、 potassium tert-butylate 、 叔丁基锂 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 氯仿 、 水 为溶剂， 反应 2.25h， 生成 methyl 5-((methoxycarbonyl)amino)-2,2-dimethylpentanoate
  参考文献：
  名称：

  Undesired versus designed enzymatic cleavage of linkers for liver targeting

  摘要：

  A design for the selective release of drug molecules in the liver was tested, involving the attachment of a representative active agent by an ester linkage to various 2-substituted 5-aminovaleric acid carbamates. The anticipated pathway of carboxylesterase-1-mediated carbamate cleavage followed by lactamization and drug release was frustrated by unexpectedly high sensitivity of the ester linkage toward hydrolysis by carboxylesterase-2 and other microsomal components. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.126