Terephthalic acid mono-[2-{4-[2-tert-butoxycarbonylamino-1-(tert-butoxycarbonylamino-methyl)-ethoxycarbonyl]-benzoylamino}-1-({4-[2-tert-butoxycarbonylamino-1-(tert-butoxycarbonylamino-methyl)-ethoxycarbonyl]-benzoylamino}-methyl)-ethyl] ester | 503442-21-5

• 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: Terephthalic acid mono-[2-{4-[2-tert-butoxycarbonylamino-1-(tert-butoxycarbonylamino-methyl)-ethoxycarbonyl]-benzoylamino}-1-({4-[2-tert-butoxycarbonylamino-1-(tert-butoxycarbonylamino-methyl)-ethoxycarbonyl]-benzoylamino}-methyl)-ethyl] ester
• 英文别名: 4-[1,3-Bis[[4-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyl]benzoyl]amino]propan-2-yloxycarbonyl]benzoic acid；4-[1,3-bis[[4-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyl]benzoyl]amino]propan-2-yloxycarbonyl]benzoic acid
• CAS: 503442-21-5
• 化学式: C₅₃H₇₀N₆O₁₈
• 分子量: 1079.17
• InChiKey: IPTSUUDKPGIMBG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  77
• 可旋转键数：
  32
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  328
• 氢给体数：
  7
• 氢受体数：
  18

反应信息

• 作为反应物：
  描述：

  1,3-二氨基-2-羟基丙烷 、 Terephthalic acid mono-[2-{4-[2-tert-butoxycarbonylamino-1-(tert-butoxycarbonylamino-methyl)-ethoxycarbonyl]-benzoylamino}-1-({4-[2-tert-butoxycarbonylamino-1-(tert-butoxycarbonylamino-methyl)-ethoxycarbonyl]-benzoylamino}-methyl)-ethyl] ester 在 二苯基膦叠氮化物 作用下， 生成 N-[2-[4-[[2-[4-[[3-[[4-[1,3-bis[[4-[1,3-bis[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]amino]propan-2-yloxycarbonyl]benzoyl]amino]propan-2-yloxycarbonyl]benzoyl]amino]-2-hydroxypropyl]carbamoyl]benzoyl]oxy-3-[[4-[1,3-bis[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]amino]propan-2-yloxycarbonyl]benzoyl]amino]propyl]carbamoyl]benzoyl]oxy-3-[[hydroxy-[(2-methylpropan-2-yl)oxy]methylidene]amino]propyl]-1-[(2-methylpropan-2-yl)oxy]methanimidic acid
  参考文献：
  名称：

  Synthesis of a novel class of chiral polyaromatic amide dendrimers bearing an amino acid derived C3-symmetric core

  摘要：

  Chiral polyaromatic amide dendrimers incorporating a C-3-core have been prepared as potential catalysts for asymmetric reactions. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)02518-2
• 作为产物：
  描述：

  1,3-Bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 4-[[3-[[4-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxycarbonyl]benzoyl]amino]-2-hydroxypropyl]carbamoyl]benzoate 在 potassium permanganate 作用下， 生成 Terephthalic acid mono-[2-{4-[2-tert-butoxycarbonylamino-1-(tert-butoxycarbonylamino-methyl)-ethoxycarbonyl]-benzoylamino}-1-({4-[2-tert-butoxycarbonylamino-1-(tert-butoxycarbonylamino-methyl)-ethoxycarbonyl]-benzoylamino}-methyl)-ethyl] ester
  参考文献：
  名称：

  Synthesis of a novel class of chiral polyaromatic amide dendrimers bearing an amino acid derived C3-symmetric core

  摘要：

  Chiral polyaromatic amide dendrimers incorporating a C-3-core have been prepared as potential catalysts for asymmetric reactions. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(02)02518-2

文献信息

• Synthesis and properties of polyaromatic dendrimers possessing a repetitive amide–ester coupling sequence
  作者：Barbara Romagnoli、Peter R. Ashton、Laurence M. Harwood、Douglas Philp、David W. Price、Melanja H. Smith、Wayne Hayes

  DOI：10.1016/s0040-4020(03)00466-6

  日期：2003.5

  A series of novel polyaromatic dendrimers that feature tris-(2-ethylamino)amine as the central core unit has been synthesized up to the third generation by employing a convergent growth strategy. The building blocks 1,3-diamino-2-hydroxypropane and 4-carboxybenzaldehyde were used for dendron construction, a process that involved the cyclic repetition of esterification, oxidation and selective amidation steps. Molecular modelling of this class of dendrimers has been used to predict potential solution state conformations employing molecular mechanics and molecular dynamic simulations. In addition, the results of preliminary metal binding studies using the first generation dendritic system are also outlined. (C) 2003 Elsevier Science Ltd. All rights reserved.