N-(2S,3S)-1-羟基-3-甲基戊-2-基-4-硝基苯磺酰胺 | 1054529-20-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: N-(2S,3S)-1-羟基-3-甲基戊-2-基-4-硝基苯磺酰胺
• 英文名称: N-(2S,3S)-1-hydroxy-3-methylpentan-2-yl-4-nitrobenzenesulfonamide
• 英文别名: Phenylsulfonamide, 2k；N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-nitrobenzenesulfonamide
• CAS: 1054529-20-2
• 化学式: C₁₂H₁₈N₂O₅S
• 分子量: 302.351
• InChiKey: NSMRBMXKKMVINK-JOYOIKCWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  121
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N-(2S,3S)-1-羟基-3-甲基戊-2-基-4-硝基苯磺酰胺 、 甲基磺酰氯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以75%的产率得到(2S)-3-methyl-2-(4-nitrophenylsulfonamido)pentyl methanesulfonate
  参考文献：
  名称：

  Synthesis of novel N-protected β3-amino nitriles: study of their hydrolysis involving a nitrilase-catalyzed step

  摘要：

  Several commercially available nitrilases were investigated with regard to their potential to hydrolyze N-protected beta(3)-amino nitriles into their corresponding N-protected beta(3)-amino acids.The biotransformations were obtained in different proportions depending oil the nitrilase involved The best hydrolysis results were achieved for the N-Cbz-beta(3)-amino nitrile from i-alanine using the NIT-107, in a phosphate buffer at 0 05 M However, no biotransformation into the corresponding acids was observed for the N-sulfonylamide beta(3)-amino nitriles. Two simple and efficient procedures to prepare the beta(3)-amino nitriles from their analogous alpha-amino acids are described Thirty four new substances were synthesized and characterized over the course of this work. (C) 2009 Elsevier Ltd All rights reserved

  DOI：

  10.1016/j.tetasy.2009.07.045
• 作为产物：
  描述：

  L-异亮氨醇 、 对硝基苯磺酰氯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 N-(2S,3S)-1-羟基-3-甲基戊-2-基-4-硝基苯磺酰胺
  参考文献：
  名称：

  Discovery of a novel series of Notch-sparing γ-secretase inhibitors

  摘要：

  Using a cell-based assay, we have identified a new series of Notch-sparing gamma-secretase inhibitors from HTS screening leads 2a and 2e. Lead optimization studies led to the discovery of analog 8e with improved gamma-secretase inhibitory potency and Notch-sparing selectivity. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.05.064