(2R,2'R)-2,2'-((pyridine-3,5-dicarbonyl)bis(azanediyl))bis(3-mercaptopropanoic acid) | 1446416-97-2

• 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: (2R,2'R)-2,2'-((pyridine-3,5-dicarbonyl)bis(azanediyl))bis(3-mercaptopropanoic acid)
• 英文别名: (2R)-2-[[5-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]pyridine-3-carbonyl]amino]-3-sulfanylpropanoic acid
• CAS: 1446416-97-2
• 化学式: C₁₃H₁₅N₃O₆S₂
• 分子量: 373.411
• InChiKey: JTHWUTGNPNTCTM-IUCAKERBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  24
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  148
• 氢给体数：
  6
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  (2R,2'R)-2,2'-((pyridine-3,5-dicarbonyl)bis(azanediyl))bis(3-mercaptopropanoic acid) 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 168.0h， 生成 (4R,9R,19R,24R)-2,11,17,26-tetraoxo-6,7,21,22-tetrathia-3,10,14,18,25,29-hexazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-4,9,19,24-tetracarboxylic acid
  参考文献：
  名称：

  Dynamic Combinatorial Chemistry with Novel Dithiol Building Blocks: Towards New Structurally Diverse and Adaptive Screening Collections

  摘要：

  We describe the synthesis of a range of novel dithiol-functionalized building blocks and demonstrate how they can be used to generate new structurally diverse dynamic combinatorial libraries. A proof-of-principle experiment using the catecholamine dopamine revealed that molecular recognition changed the library composition under biocompatible conditions and identified new promising candidate receptors of this biologically important neurotransmitter.

  DOI：

  10.1055/s-0032-1318407
• 作为产物：
  描述：

  3,5-吡啶二甲酸 在 吡啶 、 三乙基硅烷 、 三乙胺 、 氯苯 、 三氟乙酸 、 三氟乙酸酐 作用下， 以 1,4-二氧六环 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 35.25h， 生成 (2R,2'R)-2,2'-((pyridine-3,5-dicarbonyl)bis(azanediyl))bis(3-mercaptopropanoic acid)
  参考文献：
  名称：

  Dynamic Combinatorial Chemistry with Novel Dithiol Building Blocks: Towards New Structurally Diverse and Adaptive Screening Collections

  摘要：

  We describe the synthesis of a range of novel dithiol-functionalized building blocks and demonstrate how they can be used to generate new structurally diverse dynamic combinatorial libraries. A proof-of-principle experiment using the catecholamine dopamine revealed that molecular recognition changed the library composition under biocompatible conditions and identified new promising candidate receptors of this biologically important neurotransmitter.

  DOI：

  10.1055/s-0032-1318407

文献信息

• Dynamic Combinatorial Chemistry with Novel Dithiol Building Blocks: Towards New Structurally Diverse and Adaptive Screening Collections
  作者：David Spring、Tobias Postma、Warren Galloway、Fabien Cougnon、G. Pantoş、Jamie Stokes

  DOI：10.1055/s-0032-1318407

  日期：——

  We describe the synthesis of a range of novel dithiol-functionalized building blocks and demonstrate how they can be used to generate new structurally diverse dynamic combinatorial libraries. A proof-of-principle experiment using the catecholamine dopamine revealed that molecular recognition changed the library composition under biocompatible conditions and identified new promising candidate receptors of this biologically important neurotransmitter.