(2S)-2-[[3-[[4-[[3,5-bis[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]phenoxy]methyl]phenyl]methoxy]-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]benzoyl]amino]-3-hydroxypropanoic acid | 209669-37-4

• 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: (2S)-2-[[3-[[4-[[3,5-bis[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]phenoxy]methyl]phenyl]methoxy]-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]benzoyl]amino]-3-hydroxypropanoic acid
• CAS: 209669-37-4
• 化学式: C₃₆H₃₈N₄O₁₈
• 分子量: 814.714
• InChiKey: BAZMAWBGSAQOHW-LJWNLINESA-N

物化性质

• 沸点：
  1212.1±65.0 °C(Predicted)
• 密度：
  1.559±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -2.3
• 重原子数：
  58
• 可旋转键数：
  22
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  365
• 氢给体数：
  12
• 氢受体数：
  18

反应信息

• 作为反应物：
  描述：

  (2S)-2-[[3-[[4-[[3,5-bis[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]phenoxy]methyl]phenyl]methoxy]-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]benzoyl]amino]-3-hydroxypropanoic acid 、 碘甲烷 在 potassium carbonate 作用下， 生成 5-甲氧基-异邻苯二甲酸二甲酯
  参考文献：
  名称：

  A new water-soluble bowl-shaped host by metal-induced self-assembly

  摘要：

  A water-soluble bowl-shaped host, M3M, which possesses a hydrophobic binding cavity for apolar guests was prepared by metal-induced self-assembly through complexation of L-serine derived hydroxy acid groups with metals. Compound 5 without a xylenic linker was synthesized to investigate the entropy effect on the formation of the self-assembled host. M3M-guest association constants for three aromatic hydrocarbons were measured by solubility titrations. No extraction of any guests through [5(2-) + M2+] aqueous solution indicated the entropic disadvantage in the formation of the self-assembled structure. The transport of neutral arenes through an aqueous phase of M3M was studied in a U-type cell. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(98)00761-8
• 作为产物：
  描述：

  5-羟基间苯二甲酸二甲酯 在 4-二甲氨基吡啶 、 sodium hydroxide 、 potassium carbonate 、 N,N'-二环己基碳二亚胺 作用下， 生成 (2S)-2-[[3-[[4-[[3,5-bis[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]phenoxy]methyl]phenyl]methoxy]-5-[[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl]benzoyl]amino]-3-hydroxypropanoic acid
  参考文献：
  名称：

  A new water-soluble bowl-shaped host by metal-induced self-assembly

  摘要：

  A water-soluble bowl-shaped host, M3M, which possesses a hydrophobic binding cavity for apolar guests was prepared by metal-induced self-assembly through complexation of L-serine derived hydroxy acid groups with metals. Compound 5 without a xylenic linker was synthesized to investigate the entropy effect on the formation of the self-assembled host. M3M-guest association constants for three aromatic hydrocarbons were measured by solubility titrations. No extraction of any guests through [5(2-) + M2+] aqueous solution indicated the entropic disadvantage in the formation of the self-assembled structure. The transport of neutral arenes through an aqueous phase of M3M was studied in a U-type cell. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(98)00761-8

文献信息

• A new water-soluble bowl-shaped host by metal-induced self-assembly
  作者：Sang Bok Lee、Jong-In Hong

  DOI：10.1016/s0040-4039(98)00761-8

  日期：1998.6

  A water-soluble bowl-shaped host, M3M, which possesses a hydrophobic binding cavity for apolar guests was prepared by metal-induced self-assembly through complexation of L-serine derived hydroxy acid groups with metals. Compound 5 without a xylenic linker was synthesized to investigate the entropy effect on the formation of the self-assembled host. M3M-guest association constants for three aromatic hydrocarbons were measured by solubility titrations. No extraction of any guests through [5(2-) + M2+] aqueous solution indicated the entropic disadvantage in the formation of the self-assembled structure. The transport of neutral arenes through an aqueous phase of M3M was studied in a U-type cell. (C) 1998 Elsevier Science Ltd. All rights reserved.