2-({1-[(R)-2-(2-Benzo[1,3]dioxol-5-yl-acetylamino)-propionylamino]-ethyl}-methoxy-phosphinoylmethyl)-pentanedioic acid dimethyl ester | 874161-61-2

• 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: 2-({1-[(R)-2-(2-Benzo[1,3]dioxol-5-yl-acetylamino)-propionylamino]-ethyl}-methoxy-phosphinoylmethyl)-pentanedioic acid dimethyl ester
• CAS: 874161-61-2
• 化学式: C₂₃H₃₃N₂O₁₀P
• 分子量: 528.496
• InChiKey: APIDCHZWLGULNX-BJUFDMBDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.59
• 重原子数：
  36.0
• 可旋转键数：
  13.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  155.56
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  2-({1-[(R)-2-(2-Benzo[1,3]dioxol-5-yl-acetylamino)-propionylamino]-ethyl}-methoxy-phosphinoylmethyl)-pentanedioic acid dimethyl ester 在 lithium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 生成 2-[[1-[[(2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]propanoyl]amino]ethyl-hydroxyphosphoryl]methyl]pentanedioic 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：

  戊二酸,2-[[甲氧基[1-[[(苯基甲氧基)羰基]氨基]乙基]氧膦基]甲基]-,二甲基酯 在 palladium on activated charcoal 氢气 、 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 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-({1-[(R)-2-(2-Benzo[1,3]dioxol-5-yl-acetylamino)-propionylamino]-ethyl}-methoxy-phosphinoylmethyl)-pentanedioic acid dimethyl 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