2-(4-((2-((tert-butoxycarbonyl)amino)ethyl)amino)-5-methyl-2-oxopyrimidin-1(2H)-yl)acetic acid | 945606-63-3

• 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: 2-(4-((2-((tert-butoxycarbonyl)amino)ethyl)amino)-5-methyl-2-oxopyrimidin-1(2H)-yl)acetic acid
• CAS: 945606-63-3
• 化学式: C₁₄H₂₂N₄O₅
• 分子量: 326.352
• InChiKey: VRQKETHTKSOQMX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.57
• 重原子数：
  23.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  122.55
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  2-(4-((2-((tert-butoxycarbonyl)amino)ethyl)amino)-5-methyl-2-oxopyrimidin-1(2H)-yl)acetic acid 、 N-[n'-Fmoc-(2'-氨基乙基)]甘氨酸 在 N,N-二异丙基乙胺 作用下， 以 水 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 1.0h， 以56%的产率得到
  参考文献：
  名称：

  Expanding the scope of PNA-encoded libraries: divergent synthesis of libraries targeting cysteine, serine and metallo-proteases as well as tyrosine phosphatases

  摘要：

  Seven PNA-encoded combinatorial libraries targeting proteases and phosphatases with covalent reversible and irreversible mechanism-based inhibitors were prepared. The libraries were synthesized using modified PNA monomers, which dramatically increase the water solubility of the libraries in biologically relevant buffers. The libraries were shown to selectively inhibit targeted enzymes. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.03.033
• 作为产物：
  描述：

  胸腺嘧啶-1-乙酸 在 lithium hydroxide 、 硫酸 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三乙胺 、 三氯氧磷 作用下， 以 甲醇 、 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 19.33h， 生成 2-(4-((2-((tert-butoxycarbonyl)amino)ethyl)amino)-5-methyl-2-oxopyrimidin-1(2H)-yl)acetic acid
  参考文献：
  名称：

  Expanding the scope of PNA-encoded libraries: divergent synthesis of libraries targeting cysteine, serine and metallo-proteases as well as tyrosine phosphatases

  摘要：

  Seven PNA-encoded combinatorial libraries targeting proteases and phosphatases with covalent reversible and irreversible mechanism-based inhibitors were prepared. The libraries were synthesized using modified PNA monomers, which dramatically increase the water solubility of the libraries in biologically relevant buffers. The libraries were shown to selectively inhibit targeted enzymes. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.03.033