methyl (3-hydroxyphenyl)[(2-methoxy-2-oxo-1-phenylethyl)disulfanyl]acetate | 1254217-31-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: methyl (3-hydroxyphenyl)[(2-methoxy-2-oxo-1-phenylethyl)disulfanyl]acetate
• CAS: 1254217-31-6
• 化学式: C₁₈H₁₈O₆S₂
• 分子量: 394.469
• InChiKey: ZZCRFPRDMWHRKL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.61
• 重原子数：
  26.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  93.06
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  乙醇 、 3-{1-[(ethoxycarbonothioyl)sulfanyl]-2-methoxy-2-oxoethyl}phenyl benzoate 在 ammonium hydroxide 作用下， 反应 48.0h， 生成 methyl (3-hydroxyphenyl)[(2-methoxy-2-oxo-1-phenylethyl)disulfanyl]acetate 、
  参考文献：
  名称：

  Structural basis for binding of cyclic 2-oxoglutarate analogues to factor-inhibiting hypoxia-inducible factor

  摘要：

  Aromatic analogues of the 2-oxoglutarate co-substrate of the hypoxia-inducible factor hydroxylases are shown to bind at the active site iron: Pyridine-2,4-dicarboxylate binds as anticipated with a single molecule chelating the iron in a bidentate manner. The binding mode of a hydroxamic acid analogue, at least in the crystalline state, is unusual because two molecules of the inhibitor are observed at the active site and partial displacement of the iron binding aspartyl residue was observed.

  DOI：

  10.1016/j.bmcl.2010.08.032