5-((S)-2-tert-Butoxycarbonylamino-2-{[(carboxymethyl-carbamoyl)-methyl]-carbamoyl}-ethyl)-imidazole-1-carboxylic acid tert-butyl ester | 270907-57-8

• 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: 5-((S)-2-tert-Butoxycarbonylamino-2-{[(carboxymethyl-carbamoyl)-methyl]-carbamoyl}-ethyl)-imidazole-1-carboxylic acid tert-butyl ester
• CAS: 270907-57-8
• 化学式: C₂₀H₃₁N₅O₈
• 分子量: 469.495
• InChiKey: OQRQIKDYGCZEBB-ZDUSSCGKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.42
• 重原子数：
  33.0
• 可旋转键数：
  8.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  177.95
• 氢给体数：
  4.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  1,3,5-三(甲胺基)苯 、 5-((S)-2-tert-Butoxycarbonylamino-2-{[(carboxymethyl-carbamoyl)-methyl]-carbamoyl}-ethyl)-imidazole-1-carboxylic acid tert-butyl ester 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 生成
  参考文献：
  名称：

  Recognition of Flexible Peptides in Water by Transition Metal Complexes

  摘要：

  [GRAPHICS]This paper describes the design, synthesis, and evaluation of transition metal complexes capable of recognizing flexible histidine-containing peptides in aqueous medium (25 mM HEPES buffer, pH = 7.0, 25 degrees C). When the pattern of metal ions on a complex matches with the pattern of histidine moieties on the peptide, strong interaction (K = 1.2 x 10(6) M-1) can be achieved. The complex was highly selective (>200:1) in discriminating similar flexible peptides differing only by one glycine unit.

  DOI：

  10.1021/ol005555d
• 作为产物：
  描述：

  Boc-His(Boc)-OH 在 钯 氢气 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 16.0h， 生成 5-((S)-2-tert-Butoxycarbonylamino-2-{[(carboxymethyl-carbamoyl)-methyl]-carbamoyl}-ethyl)-imidazole-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Recognition of Flexible Peptides in Water by Transition Metal Complexes

  摘要：

  [GRAPHICS]This paper describes the design, synthesis, and evaluation of transition metal complexes capable of recognizing flexible histidine-containing peptides in aqueous medium (25 mM HEPES buffer, pH = 7.0, 25 degrees C). When the pattern of metal ions on a complex matches with the pattern of histidine moieties on the peptide, strong interaction (K = 1.2 x 10(6) M-1) can be achieved. The complex was highly selective (>200:1) in discriminating similar flexible peptides differing only by one glycine unit.

  DOI：

  10.1021/ol005555d