(R)-2-(3-((R)-2-(3-((R)-2-(3-aminophenoxy)propanamido)phenoxy)propanamido)phenoxy)propanoic acid | 1595156-81-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (R)-2-(3-((R)-2-(3-((R)-2-(3-aminophenoxy)propanamido)phenoxy)propanamido)phenoxy)propanoic acid
• CAS: 1595156-81-2
• 化学式: C₂₇H₂₉N₃O₇
• 分子量: 507.543
• InChiKey: ZIZMHFZSJUIRQT-KZNAEPCWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.93
• 重原子数：
  37.0
• 可旋转键数：
  11.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  149.21
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (R)-2-(3-((R)-2-(3-((R)-2-(3-aminophenoxy)propanamido)phenoxy)propanamido)phenoxy)propanoic acid 在 4-二甲氨基吡啶 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 以51%的产率得到(3R,12R,21R)-3,12,21-trimethyl-2,11,20-trioxa-5,14,23-triazatetracyclo[22.3.1.16,10.115,19]triaconta-1(27),6(30),7,9,15(29),16,18,24(28),25-nonaene-4,13,22-trione
  参考文献：
  名称：

  Binding of acetylcholine and quaternary ammonium compounds to a C3-symmetric bowl-shaped tripeptide of 2-(3-aminophenoxy)propanoic acids acting as a ditopic receptor

  摘要：

  The new tripeptide reported here is composed of (R)-2-(3-aminophenoxy)propionic acid and is a bowl-shaped receptor that simultaneously binds both cations and anions of acetylcholine chloride and benzyltrimethylammonium compounds. An intriguing conformational change of the host was observed in the complexation of the ionic pair, where anion-induced flipping of the amide group on the macrocycle occurred. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.02.066
• 作为产物：
  描述：

  methyl (R)-2-(3-nitrophenoxy)propionate 在 palladium 10% on activated carbon 、 氢气 、 1-羟基苯并三唑 、 钯 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 153.5h， 生成 (R)-2-(3-((R)-2-(3-((R)-2-(3-aminophenoxy)propanamido)phenoxy)propanamido)phenoxy)propanoic acid
  参考文献：
  名称：

  Binding of acetylcholine and quaternary ammonium compounds to a C3-symmetric bowl-shaped tripeptide of 2-(3-aminophenoxy)propanoic acids acting as a ditopic receptor

  摘要：

  The new tripeptide reported here is composed of (R)-2-(3-aminophenoxy)propionic acid and is a bowl-shaped receptor that simultaneously binds both cations and anions of acetylcholine chloride and benzyltrimethylammonium compounds. An intriguing conformational change of the host was observed in the complexation of the ionic pair, where anion-induced flipping of the amide group on the macrocycle occurred. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.02.066