3-(4-methoxy-benzenesulfonyl)-5-methyl-2-(2-pentafluorophenylmethylsulfanyl-ethyl)-hexanoic acid methyl ester | 478959-47-6

• 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: 3-(4-methoxy-benzenesulfonyl)-5-methyl-2-(2-pentafluorophenylmethylsulfanyl-ethyl)-hexanoic acid methyl ester
• 英文别名: Bes(4-OMe)-DL-N(iBu)Met(Pfp)-OMe；methyl 2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butanoate
• CAS: 478959-47-6
• 化学式: C₂₃H₂₆F₅NO₅S₂
• 分子量: 555.587
• InChiKey: KZGVLCXTZFZQAF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  36
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  107
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  3-(4-methoxy-benzenesulfonyl)-5-methyl-2-(2-pentafluorophenylmethylsulfanyl-ethyl)-hexanoic acid methyl ester 在 氢氧化钾 、 羟胺 作用下， 以 甲醇 为溶剂， 反应 16.0h， 以65%的产率得到N-Hydroxy-2-[isobutyl-(4-methoxy-benzenesulfonyl)-amino]-4-pentafluorophenylmethylsulfanyl-butyramide
  参考文献：
  名称：

  N-Aryl Sulfonyl Homocysteine Hydroxamate Inhibitors of Matrix Metalloproteinases:  Further Probing of the S₁, S₁‘, and S₂‘ Pockets

  摘要：

  A series of N-arylsulfonyl S-alkyl homocysteine hydroxamic acids were synthesized with variations in three subsites corresponding to P-1, P-1', and P-2'. Enzyme assays with a variety of MMPs revealed activity at the low nanomolar level.

  DOI：

  10.1021/jm010097f
• 作为产物：
  描述：

  在 吡啶 、 sodium methylate 作用下， 反应 32.5h， 生成 3-(4-methoxy-benzenesulfonyl)-5-methyl-2-(2-pentafluorophenylmethylsulfanyl-ethyl)-hexanoic acid methyl ester
  参考文献：
  名称：

  N-Aryl Sulfonyl Homocysteine Hydroxamate Inhibitors of Matrix Metalloproteinases:  Further Probing of the S₁, S₁‘, and S₂‘ Pockets

  摘要：

  A series of N-arylsulfonyl S-alkyl homocysteine hydroxamic acids were synthesized with variations in three subsites corresponding to P-1, P-1', and P-2'. Enzyme assays with a variety of MMPs revealed activity at the low nanomolar level.

  DOI：

  10.1021/jm010097f

文献信息

• <i>N</i>-Aryl Sulfonyl Homocysteine Hydroxamate Inhibitors of Matrix Metalloproteinases:  Further Probing of the S₁, S₁‘, and S₂‘ Pockets
  作者：Stephen Hanessian、Nicolas Moitessier、Cécile Gauchet、Martin Viau

  DOI：10.1021/jm010097f

  日期：2001.9.1

  A series of N-arylsulfonyl S-alkyl homocysteine hydroxamic acids were synthesized with variations in three subsites corresponding to P-1, P-1', and P-2'. Enzyme assays with a variety of MMPs revealed activity at the low nanomolar level.