4,4-dihydroxy-2-(nitromethyl)butanoic acid | 1513863-55-2

• 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: 4,4-dihydroxy-2-(nitromethyl)butanoic acid
• CAS: 1513863-55-2
• 化学式: C₅H₉NO₆
• 分子量: 179.13
• InChiKey: WKGNFBIOYMLMIT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.34
• 重原子数：
  12.0
• 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：
  120.9
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  硝基甲烷 、 (2E)-4-氧代-2-丁烯酸 在 溶剂黄146 、 L-脯氨酸 作用下， 以 重水 为溶剂， 生成 5-Hydroxy-3-(nitromethyl)dihydrofuran-2(3h)-one 、 4,4-dihydroxy-2-(nitromethyl)butanoic acid
  参考文献：
  名称：

  A Self-Organizing Chemical Assembly Line

  摘要：

  Chemical syntheses generally involve a series of discrete transformations whereby a simple set of starting materials are progressively rendered more complex. In contrast, living systems accomplish their syntheses within complex chemical mixtures, wherein the self-organization of biomolecules allows them to form "assembly lines" that transform simple starting materials into more complex products. Here we demonstrate the functioning of an abiological chemical system whose simple parts self-organize into a complex system capable of directing the multistep transformation of the small molecules furan, dioxygen, and nitromethane into a more complex and information-rich product. The novel use of a self-assembling container molecule to catalytically transform a high-energy intermediate is central to the system's functioning.

  DOI：

  10.1021/ja412235e