N-乙酰基-S-(N-烯丙基硫代氨基甲酰)半胱氨酸 | 87321-45-7

• 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
• 中文名称: N-乙酰基-S-(N-烯丙基硫代氨基甲酰)半胱氨酸
• 英文名称: N-acetyl-S-[N-(2-propenyl)thiocarbamoyl]-L-cysteine
• 英文别名: N-Acetyl-S-(N-allylthiocarbamoyl)cysteine；(2R)-2-acetamido-3-(prop-2-enylcarbamothioylsulfanyl)propanoic acid
• CAS: 87321-45-7
• 化学式: C₉H₁₄N₂O₃S₂
• 分子量: 262.354
• InChiKey: DJFUZUUKZXAXBZ-ZETCQYMHSA-N

物化性质

• 密度：
  1.305±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  16
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  136
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  N-乙酰-L-半胱氨酸 、 天然芥菜籽油 在 碳酸氢钠 作用下， 以 水 、 乙醇 为溶剂， 生成 N-乙酰基-S-(N-烯丙基硫代氨基甲酰)半胱氨酸
  参考文献：
  名称：

  通过 UHPLC-MS/MS 同时分析衍生的异硫氰酸烯丙酯及其 II 相代谢物

  摘要：

  芥末等食品中的异硫氰酸烯丙酯 (AITC) 通常采用 GC/MS 进行分析，而 LC/MS 更适用于极性代谢物。需要开发一种同时测定 AITC 及其 II 期代谢物的有效方法，以支持药物代谢和药代动力学 (DMPK) 研究。

  DOI：

  10.1002/rcm.9257

文献信息

• Synthesis of isothiocyanate-derived mercapturic acids
  作者：Martijn Vermeulen、Binne Zwanenburg、Gordon J.F Chittenden、Hans Verhagen

  DOI：10.1016/s0223-5234(03)00141-7

  日期：2003.7

  Twelve mercapturic acids derived from saturated and unsaturated aliphatic and aromatic isothiocyanates were synthesised, by adding isothiocyanate to a solution of N-acetyl-L-cysteine and sodium bicarbonate, in a typical yield of 77%. Isothiocyanates were synthesised first by adding the corresponding alkyl bromide to phthalimide potassium salt. The obtained N-alkyl-phthalimide was hydrazinolysed yielding the alkyl amine, which subsequently was reacted with thiophosgene yielding the isothiocyanate with an overall yield of 16%. Mercapturic acids in urine can serve as a biomarker of intake to determine the health promoting potential of isothiocyanates present in cruciferous vegetables. (C) 2003 Editions scientifiques et medicales Elsevier SAS. All rights reserved.
• Novel Method For Delivery and Use of Isothiocyanates For Prophylaxis and/or Therapy of Bladder Cancer
  申请人：Zhang Yuesheng

  公开号：US20130072554A1

  公开（公告）日：2013-03-21

  Provided is a composition that contains a mixture of broccoli seed and mustard seed. Before mixing the broccoli seed with the mustard seed, the broccoli seed is subjected to baking and a pressurized heat treatment. The broccoli seed is baked at a temperature of at least 200 degrees Fahrenheit for at least 60 minutes, and is subjected to a pressurized heat treatment of at least 200 degrees Fahrenheit at a pressure of at least 10 pounds/square inch for at least 5 minutes. Also provided is a method for therapy and/or prophylaxis of bladder cancer in an individual. The method entails administering orally to the individual a composition that contains an isothiocyanate (ITC) or a derivative thereof such that the administration inhibits the growth and/or recurrence of bladder cancer. Nutraceutical compositions are also provided.
• US9486434B2
  申请人：——

  公开号：US9486434B2

  公开（公告）日：2016-11-08