2-Amino-4-(4-ethyl-1,3-dioxo-4,5-dihydro-3H-1λ⁶-isothiazol-1-yl)-butyric acid

• 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: 2-Amino-4-(4-ethyl-1,3-dioxo-4,5-dihydro-3H-1λ⁶-isothiazol-1-yl)-butyric acid
• 英文别名: 2-Amino-4-(4-ethyl-1,3-dioxo-4,5-dihydro-1,2-thiazol-1-yl)butanoic acid
• 化学式: C₉H₁₆N₂O₄S
• 分子量: 248.303
• InChiKey: FJLLMUBCHMWROK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.7
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  123
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-[[(3-Azaniumyl-3-carboxylatopropyl)sulfonimidoyl]methyl]butanoate 以 溶剂黄146 为溶剂， 反应 3.0h， 生成 2-Amino-4-(4-ethyl-1,3-dioxo-4,5-dihydro-3H-1λ⁶-isothiazol-1-yl)-butyric acid
  参考文献：
  名称：

  Mechanism-based inactivation of E. coli γ-glutamylcysteine synthetase by phosphinic acid- and sulfoximine-based transition-state analogues

  摘要：

  Phosphinic acid- and sulfoximine-based transition state analogues having a carboxyl group at the beta-carbon to the hetero atom exhibited significantly higher potency as mechanism-based inhibitors of E. coli gamma-glutamylcysteine synthetase as compared with L-buthionine-SR-sulfoximine. The enhanced inhibition potency is evidenced by both tight binding of the inhibitor and slow enzyme reactivation. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00247-8