3-Amino-5-[2-(5-nitro-2-octyloxy-benzoylamino)-acetylamino]-benzoic acid 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethyl ester | 600736-28-5

• 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: 3-Amino-5-[2-(5-nitro-2-octyloxy-benzoylamino)-acetylamino]-benzoic acid 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethyl ester
• CAS: 600736-28-5
• 化学式: C₃₁H₄₄N₄O₁₀
• 分子量: 632.711
• InChiKey: BOHKTOPAYNSDOS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.12
• 重原子数：
  45.0
• 可旋转键数：
  23.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  190.58
• 氢给体数：
  3.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  3-Amino-5-[2-(5-nitro-2-octyloxy-benzoylamino)-acetylamino]-benzoic acid 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethyl ester 在 palladium on activated charcoal 氢气 、 三乙胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 29.0h， 生成
  参考文献：
  名称：

  Duplex Foldamers from Assembly Induced Folding

  摘要：

  Oligoamide strands 1, 2, and 3, consisting of 4-H-bond units, were originally designed to form noncovalent polymers based on the expectation that they would adopt an extended conformation. Instead of assembling into the expected supramolecular polymer through their 4-H-bond units, the 1:1 mixture of 1 and 2 was found to form a highly stable dimeric species. To dimerize, the H-bonding sequences of 1 and 2 can only adopt a folded (stacked) conformation. The self-assembly of 3 was also found to adopt a similar folded duplex conformation. These novel duplex foldamers are very stable. They were characterized by 1D and 2D 1H NMR, VPO, and mass spectral (ESI) studies.

  DOI：

  10.1021/ja0361897
• 作为产物：
  描述：

  (5-nitro-2-octyloxybenzoylamino)acetic acid 、 2-(2-(2-methoxyethoxy)ethoxy)ethyl 3,5-diaminobenzoate 在 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 5.0h， 以86.3%的产率得到3-Amino-5-[2-(5-nitro-2-octyloxy-benzoylamino)-acetylamino]-benzoic acid 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethyl ester
  参考文献：
  名称：

  Duplex Foldamers from Assembly Induced Folding

  摘要：

  Oligoamide strands 1, 2, and 3, consisting of 4-H-bond units, were originally designed to form noncovalent polymers based on the expectation that they would adopt an extended conformation. Instead of assembling into the expected supramolecular polymer through their 4-H-bond units, the 1:1 mixture of 1 and 2 was found to form a highly stable dimeric species. To dimerize, the H-bonding sequences of 1 and 2 can only adopt a folded (stacked) conformation. The self-assembly of 3 was also found to adopt a similar folded duplex conformation. These novel duplex foldamers are very stable. They were characterized by 1D and 2D 1H NMR, VPO, and mass spectral (ESI) studies.

  DOI：

  10.1021/ja0361897