2-[[2-Methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]benzoic acid | 1431141-25-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-[[2-Methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]benzoic acid
• 英文别名: 2-[[2-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]benzoic acid
• CAS: 1431141-25-1
• 化学式: C₂₀H₂₂N₂O₅
• 分子量: 370.405
• InChiKey: PJXSXPZKMLOGFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  27
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  105
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-[[2-Methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]benzoic acid 在 吡啶 、 5%-palladium/activated carbon 、 氢气 、 溶剂黄146 作用下， 以 乙醇 、 氯仿 为溶剂， 65.0~200.0 ℃ 、101.33 kPa 条件下， 反应 38.5h， 生成 N-[4-(difluoromethoxy)phenyl]-3-ethyl-3-methyl-2,5-dioxo-1,4-dihydro-1,4-benzodiazepine-7-sulfonamide
  参考文献：
  名称：

  Identification and design of a novel series of MGAT2 inhibitors

  摘要：

  [Acyl CoA]monoacylglycerol acyltransferase 2 (MGAT2) is of interest as a target for therapeutic treatment of diabetes, obesity and other diseases which together constitute the metabolic syndrome. In this Letter we report our discovery and optimisation of a novel series of MGAT2 inhibitors. The development of the SAR of the series and a detailed discussion around some key parameters monitored and addressed during the lead generation phase will be given. The in vivo results from an oral lipid tolerance test (OLTT) using the MGAT2 inhibitor (S)-10, shows a significant reduction (68% inhibition relative to naive, p < 0.01) in plasma triacylglycerol (TAG) concentration. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.084
• 作为产物：
  描述：

  (S)-2-氨基-2-甲基丁酸 在 吡啶 、 喹啉 、 三聚氟氰 、 sodium hydroxide 作用下， 以 二氯甲烷 、 水 、 丙酮 为溶剂， 反应 52.0h， 生成 2-[[2-Methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]benzoic acid
  参考文献：
  名称：

  Identification and design of a novel series of MGAT2 inhibitors

  摘要：

  [Acyl CoA]monoacylglycerol acyltransferase 2 (MGAT2) is of interest as a target for therapeutic treatment of diabetes, obesity and other diseases which together constitute the metabolic syndrome. In this Letter we report our discovery and optimisation of a novel series of MGAT2 inhibitors. The development of the SAR of the series and a detailed discussion around some key parameters monitored and addressed during the lead generation phase will be given. The in vivo results from an oral lipid tolerance test (OLTT) using the MGAT2 inhibitor (S)-10, shows a significant reduction (68% inhibition relative to naive, p < 0.01) in plasma triacylglycerol (TAG) concentration. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.02.084