methyl 3-((1,3-dimethoxy-1-oxopropan-2-yl)amino)-3-oxopropanoate | 1027336-22-6

• 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: methyl 3-((1,3-dimethoxy-1-oxopropan-2-yl)amino)-3-oxopropanoate
• CAS: 1027336-22-6
• 化学式: C₉H₁₅NO₆
• 分子量: 233.221
• InChiKey: NCWMEDDXFYPGPU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.15
• 重原子数：
  16.0
• 可旋转键数：
  6.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  90.93
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  methyl 3-((1,3-dimethoxy-1-oxopropan-2-yl)amino)-3-oxopropanoate 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 2.0h， 生成 methyl 4-hydroxy-5-(methoxymethyl)-2-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
  参考文献：
  名称：

  Design and structure–activity relationships of potent and selective inhibitors of undecaprenyl pyrophosphate synthase (UPPS): Tetramic, tetronic acids and dihydropyridin-2-ones

  摘要：

  Based on a pharmacophore hypothesis substituted tetramic and tetronic acid 3-carboxamides as well as dihydropyridin-2-one- 3-carboxamides were investigated as inhibitors of undecaprenyl pyrophosphate synthase (UPPS) for use as novel antimicrobial agents. Synthesis and structure - activity relationship patterns for this class of compounds are discussed. Selectivity data and antibacterial activities for selected compounds are provided. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.009
• 作为产物：
  描述：

  丙二酸甲酯酰氯 、 O³-DL-Methylserin-methylester 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 methyl 3-((1,3-dimethoxy-1-oxopropan-2-yl)amino)-3-oxopropanoate
  参考文献：
  名称：

  Design and structure–activity relationships of potent and selective inhibitors of undecaprenyl pyrophosphate synthase (UPPS): Tetramic, tetronic acids and dihydropyridin-2-ones

  摘要：

  Based on a pharmacophore hypothesis substituted tetramic and tetronic acid 3-carboxamides as well as dihydropyridin-2-one- 3-carboxamides were investigated as inhibitors of undecaprenyl pyrophosphate synthase (UPPS) for use as novel antimicrobial agents. Synthesis and structure - activity relationship patterns for this class of compounds are discussed. Selectivity data and antibacterial activities for selected compounds are provided. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.02.009