(2S)-2-amino-N-butyl-3-methylpentanamide | 1217546-62-7

• 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
• 英文名称: (2S)-2-amino-N-butyl-3-methylpentanamide
• CAS: 1217546-62-7
• 化学式: C₁₀H₂₂N₂O
• 分子量: 186.297
• InChiKey: ZCLXOGKYLYWKDL-GKAPJAKFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  13
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  55.1
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (2S)-2-amino-N-butyl-3-methylpentanamide 、 (2S,3S)-3-(乙氧羰基)环氧乙烷-2-羧酸 在 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 乙酸乙酯 为溶剂， 反应 15.0h， 生成
  参考文献：
  名称：

  Design, synthesis, and screen of cathepsin K inhibitors

  摘要：

  We synthesized a series of epoxysuccinic acid derivatives and evaluated their in vitro cathepsin K inhibitory activity The screening results show that the potency of compounds 9e, 9d, 9p, 9j and 9k (IC50 <= 0.005 mu mol/L) were equal to or greater than that of the lead compound 9a. Less hydrophobic compounds showed weaker potency, which can be explained by the hydrophobic nature of the cathepsin K binding pockets. (C) 2013 Jun-Hai Xiao and Xiao-Hong Yang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2013.05.002
• 作为产物：
  描述：

  N-Boc-isoleucine 在 盐酸 、 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 乙酸乙酯 为溶剂， 反应 6.5h， 生成 (2S)-2-amino-N-butyl-3-methylpentanamide
  参考文献：
  名称：

  Design, synthesis, and screen of cathepsin K inhibitors

  摘要：

  We synthesized a series of epoxysuccinic acid derivatives and evaluated their in vitro cathepsin K inhibitory activity The screening results show that the potency of compounds 9e, 9d, 9p, 9j and 9k (IC50 <= 0.005 mu mol/L) were equal to or greater than that of the lead compound 9a. Less hydrophobic compounds showed weaker potency, which can be explained by the hydrophobic nature of the cathepsin K binding pockets. (C) 2013 Jun-Hai Xiao and Xiao-Hong Yang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

  DOI：

  10.1016/j.cclet.2013.05.002

文献信息

• Design, synthesis, and screen of cathepsin K inhibitors
  作者：Ying-Ying Yu、Wei Sun、Lei Dong、Hai-Dong Liu、Dan Jiang、Jun-Hai Xiao、Xiao-Hong Yang、Song Li

  DOI：10.1016/j.cclet.2013.05.002

  日期：2013.8

  We synthesized a series of epoxysuccinic acid derivatives and evaluated their in vitro cathepsin K inhibitory activity The screening results show that the potency of compounds 9e, 9d, 9p, 9j and 9k (IC50 <= 0.005 mu mol/L) were equal to or greater than that of the lead compound 9a. Less hydrophobic compounds showed weaker potency, which can be explained by the hydrophobic nature of the cathepsin K binding pockets. (C) 2013 Jun-Hai Xiao and Xiao-Hong Yang. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.