2-(tert-butoxycarbonylamino)-1-(tert-butoxycarbonylaminomethyl)ethyl 4-formylbenzoate | 518335-42-7

• 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: 2-(tert-butoxycarbonylamino)-1-(tert-butoxycarbonylaminomethyl)ethyl 4-formylbenzoate
• 英文别名: 1,3-Bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 4-formylbenzoate；1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 4-formylbenzoate
• CAS: 518335-42-7
• 化学式: C₂₁H₃₀N₂O₇
• 分子量: 422.478
• InChiKey: MKXCPKVPUHVQAP-UHFFFAOYSA-N

物化性质

• 沸点：
  583.6±50.0 °C(Predicted)
• 密度：
  1.166±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  30
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-(tert-butoxycarbonylamino)-1-(tert-butoxycarbonylaminomethyl)ethyl 4-formylbenzoate 在 potassium permanganate 作用下， 生成 4-[2-(tert-butoxycarbonylamino)-1-(tert-butoxycarbonylaminomethyl)ethyloxycarbonyl]benzoic 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：

  对醛基苯甲酸 、 1,3-二-(Boc-氨基)-2-羟基丙烷 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 以68%的产率得到2-(tert-butoxycarbonylamino)-1-(tert-butoxycarbonylaminomethyl)ethyl 4-formylbenzoate
  参考文献：
  名称：

  Synthesis and properties of polyaromatic dendrimers possessing a repetitive amide–ester coupling sequence

  摘要：

  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.

  DOI：

  10.1016/s0040-4020(03)00466-6

文献信息

• Synthesis of a novel class of chiral polyaromatic amide dendrimers bearing an amino acid derived C3-symmetric core
  作者：Barbara Romagnoli、Laurence M Harwood、Wayne Hayes

  DOI：10.1016/s0040-4039(02)02518-2

  日期：2003.1

  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.
• 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.