| 1241902-88-4

• 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
• CAS: 1241902-88-4
• 化学式: C₅₈H₁₀₅BN₆O₁₈S
• 分子量: 1217.38
• InChiKey: OWGQFHMXGRQSQL-NMQWILNGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.19
• 重原子数：
  84.0
• 可旋转键数：
  50.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  277.52
• 氢给体数：
  6.0
• 氢受体数：
  19.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以95%的产率得到N-((S)-35-amino-34-oxo-38-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)-3,6,9,12,15,18,21,24,27,30-decaoxa-33-azaoctatriacontyl)-6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanamide
  参考文献：
  名称：

  Probe molecule equipped with boronic acid moiety as a reversible cross-linking group improves its binding affinity

  摘要：

  Syntheses of biotinylated probe molecules of L-glutathione (GSH) equipped with boronic acid moiety and evaluation of their binding affinities against glutathione-S-transferase (GST) were described. It revealed that the presence of boronic acid moiety in an appropriate position enhances binding affinity of GSH probe toward GST probably by forming a reversible cross-link. Among prepared, the boronate-containing probe 8b exhibited the highest recovering ability of GST from Escherichia coli cell lysate. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.052
• 作为产物：
  描述：

  methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentanoate 、 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 以68%的产率得到
  参考文献：
  名称：

  Probe molecule equipped with boronic acid moiety as a reversible cross-linking group improves its binding affinity

  摘要：

  Syntheses of biotinylated probe molecules of L-glutathione (GSH) equipped with boronic acid moiety and evaluation of their binding affinities against glutathione-S-transferase (GST) were described. It revealed that the presence of boronic acid moiety in an appropriate position enhances binding affinity of GSH probe toward GST probably by forming a reversible cross-link. Among prepared, the boronate-containing probe 8b exhibited the highest recovering ability of GST from Escherichia coli cell lysate. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.052