(S)-2-Amino-3-methyl-N-pyridin-4-ylmethyl-butyramide | 148743-33-3

• 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: (S)-2-Amino-3-methyl-N-pyridin-4-ylmethyl-butyramide
• 英文别名: (2S)-2-amino-3-methyl-N-(pyridin-4-ylmethyl)butanamide
• CAS: 148743-33-3
• 化学式: C₁₁H₁₇N₃O
• 分子量: 207.275
• InChiKey: NNGIKZMLCQIKFM-JTQLQIEISA-N

物化性质

• 沸点：
  421.1±35.0 °C(Predicted)
• 密度：
  1.080±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  68
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  [(3S,6S,13S)-3-Methyl-13-((2S,4R)-4-methyl-5-oxo-tetrahydro-furan-2-yl)-2,5-dioxo-1,4-diaza-cyclotridec-6-yl]-carbamic acid tert-butyl ester 、 (S)-2-Amino-3-methyl-N-pyridin-4-ylmethyl-butyramide 在 2-羟基吡啶 作用下， 生成 tert-butyl N-[(3S,6S,13S)-13-[(1S,3R)-1-hydroxy-3-methyl-3-{[(1S)-2-methyl-1-[(pyridin-4-ylmethyl)carbamoyl]propyl]carbamoyl}propyl]-3-methyl-2,5-dioxo-1,4-diazacyclotridecan-6-yl]carbamate
  参考文献：
  名称：

  Macrocyclic peptidomimetic inhibitors of β-secretase (BACE): First X-ray structure of a macrocyclic peptidomimetic-BACE complex

  摘要：

  The synthesis of novel macrocyclic peptidomimetic inhibitors of the enzyme BACE1 is described. These macrocycles are derived from a hydroxypthylene core structure. Compound 7 was co-crystallized with BACE1 and the X-ray structure of the complex elucidated at 1.6 angstrom resolution. This molecule inhibits the production of the A beta peptide in HEK293 cells overexpressing APP751sw. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.09.003
• 作为产物：
  描述：

  {(S)-2-Methyl-1-[(pyridin-4-ylmethyl)-carbamoyl]-propyl}-carbamic acid tert-butyl ester 在 盐酸 作用下， 生成 (S)-2-Amino-3-methyl-N-pyridin-4-ylmethyl-butyramide
  参考文献：
  名称：

  Macrocyclic peptidomimetic inhibitors of β-secretase (BACE): First X-ray structure of a macrocyclic peptidomimetic-BACE complex

  摘要：

  The synthesis of novel macrocyclic peptidomimetic inhibitors of the enzyme BACE1 is described. These macrocycles are derived from a hydroxypthylene core structure. Compound 7 was co-crystallized with BACE1 and the X-ray structure of the complex elucidated at 1.6 angstrom resolution. This molecule inhibits the production of the A beta peptide in HEK293 cells overexpressing APP751sw. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.09.003

文献信息

• Macrocyclic peptidomimetic inhibitors of β-secretase (BACE): First X-ray structure of a macrocyclic peptidomimetic-BACE complex
  作者：Isabel Rojo、José Alfredo Martín、Howard Broughton、David Timm、Jon Erickson、Hsiu-Chiung Yang、James R. McCarthy

  DOI：10.1016/j.bmcl.2005.09.003

  日期：2006.1

  The synthesis of novel macrocyclic peptidomimetic inhibitors of the enzyme BACE1 is described. These macrocycles are derived from a hydroxypthylene core structure. Compound 7 was co-crystallized with BACE1 and the X-ray structure of the complex elucidated at 1.6 angstrom resolution. This molecule inhibits the production of the A beta peptide in HEK293 cells overexpressing APP751sw. (c) 2005 Elsevier Ltd. All rights reserved.