3-[(1-Amino-ethyl)-methoxy-phosphinoyl]-propionic acid methyl ester | 874157-02-5

• 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: 3-[(1-Amino-ethyl)-methoxy-phosphinoyl]-propionic acid methyl ester
• 英文别名: methyl 3-[1-aminoethyl(methoxy)phosphoryl]propanoate
• CAS: 874157-02-5
• 化学式: C₇H₁₆NO₄P
• 分子量: 209.182
• InChiKey: DANHGOGMVXYLRZ-UHFFFAOYSA-N

物化性质

• 沸点：
  282.9±50.0 °C(Predicted)
• 密度：
  1.148±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.78
• 重原子数：
  13.0
• 可旋转键数：
  5.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  78.62
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-[(1-Amino-ethyl)-methoxy-phosphinoyl]-propionic acid methyl ester 在 lithium hydroxide 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-(Hydroxy-{1-[(S)-2-(4-nitro-phenylmethanesulfonylamino)-propionylamino]-ethyl}-phosphinoyl)-propionic acid
  参考文献：
  名称：

  Design, synthesis and structure–activity relationships of new phosphinate inhibitors of MurD

  摘要：

  A series of new phosphinate compounds were designed and synthesized as inhibitors of the D-glutamic acid-adding enzyme (MurD) involved in peptidoglycan biosynthesis. They were tested against the MurD enzyme from Escherichia coli, allowing initial structure-activity relationships to be deduced. Two compounds had IC50 values near 100 mu M and constitute a promising starting point for further development. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.09.086
• 作为产物：
  描述：

  丙酸,3-[甲氧基[1-[[(苯基甲氧基)羰基]氨基]乙基]氧膦基]-,甲基酯 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 3-[(1-Amino-ethyl)-methoxy-phosphinoyl]-propionic acid methyl ester
  参考文献：
  名称：

  Design, synthesis and structure–activity relationships of new phosphinate inhibitors of MurD

  摘要：

  A series of new phosphinate compounds were designed and synthesized as inhibitors of the D-glutamic acid-adding enzyme (MurD) involved in peptidoglycan biosynthesis. They were tested against the MurD enzyme from Escherichia coli, allowing initial structure-activity relationships to be deduced. Two compounds had IC50 values near 100 mu M and constitute a promising starting point for further development. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.09.086