S-(3,3,3-trifluoropropionyl)-N-acetylcysteamine | 1402718-98-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: S-(3,3,3-trifluoropropionyl)-N-acetylcysteamine
• CAS: 1402718-98-2
• 化学式: C₇H₁₀F₃NO₂S
• 分子量: 229.223
• InChiKey: GNFDESCGSASENB-UHFFFAOYSA-N

物化性质

• 沸点：
  317.9±42.0 °C(Predicted)
• 密度：
  1.291±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.33
• 重原子数：
  14.0
• 可旋转键数：
  4.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  46.17
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  S-(3,3,3-trifluoropropionyl)-N-acetylcysteamine 在 erythromycin thioesterase 作用下， 以 氘代二甲亚砜 为溶剂， 生成 N-乙酰基半胱胺 、 3,3,3-三氟丙酸
  参考文献：
  名称：

  Monitoring Biocatalytic Transformations Mediated by Polyketide Synthase Enzymes in Cell Lysate via Fluorine NMR

  摘要：

  The biocatalytic employment of modular polyketide synthase enzymes in cell lysate has become a viable route to preparative quantities of synthetically valuable polyketide fragments. We report the quantitative, uninvasive, and continuous monitoring of such biocatalytic reactions by observing trifluoromethyl-bearing substrates via F-19 NMR spectroscopic analysis. To demonstrate the utility of this technique, we followed reactions catalyzed by a thioesterase and several ketoreductases.

  DOI：

  10.1055/s-0032-1316554
• 作为产物：
  描述：

  N-乙酰基半胱胺 、 3,3,3-三氟丙酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以79.5%的产率得到S-(3,3,3-trifluoropropionyl)-N-acetylcysteamine
  参考文献：
  名称：

  Monitoring Biocatalytic Transformations Mediated by Polyketide Synthase Enzymes in Cell Lysate via Fluorine NMR

  摘要：

  The biocatalytic employment of modular polyketide synthase enzymes in cell lysate has become a viable route to preparative quantities of synthetically valuable polyketide fragments. We report the quantitative, uninvasive, and continuous monitoring of such biocatalytic reactions by observing trifluoromethyl-bearing substrates via F-19 NMR spectroscopic analysis. To demonstrate the utility of this technique, we followed reactions catalyzed by a thioesterase and several ketoreductases.

  DOI：

  10.1055/s-0032-1316554