methyl (2S)-2-[[(2S)-2-[[(2S)-4-(difluoromethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate | 201870-91-9

• 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: methyl (2S)-2-[[(2S)-2-[[(2S)-4-(difluoromethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
• CAS: 201870-91-9
• 化学式: C₂₆H₃₉F₂N₃O₆S
• 分子量: 559.675
• InChiKey: BACNTALYKASQJH-UFYCRDLUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  38
• 可旋转键数：
  17
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  148
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  methyl (2S)-2-[[(2S)-2-[[(2S)-4-(difluoromethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate 在 sodium hydroxide 、 2-乙氧基-1-乙氧碳酰基-1,2-二氢喹啉 作用下， 以 1,4-二氧六环 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  Syntheses of and chemotactic responses elicited by fMet-Leu-Phe analogs containing difluoro- and trifluoromethionine

  摘要：

  N-Formylmethionylleucylphenylalanine tripeptides containing either L-difluoro-or L-trifluoromethionine as replacements for methionine were synthesized by solution methods. The fluorinated peptides were found to have potent chemoattractant activities on human neutrophils. Ab initio calculations were utilized to further understand the changes in electronic properties of the methionine side chain upon fluorination. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10134-2
• 作为产物：
  描述：

  二碳酸二叔丁酯 在 1-羟基苯并三唑 、 三乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 13.0h， 生成 methyl (2S)-2-[[(2S)-2-[[(2S)-4-(difluoromethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
  参考文献：
  名称：

  Syntheses of and chemotactic responses elicited by fMet-Leu-Phe analogs containing difluoro- and trifluoromethionine

  摘要：

  N-Formylmethionylleucylphenylalanine tripeptides containing either L-difluoro-or L-trifluoromethionine as replacements for methionine were synthesized by solution methods. The fluorinated peptides were found to have potent chemoattractant activities on human neutrophils. Ab initio calculations were utilized to further understand the changes in electronic properties of the methionine side chain upon fluorination. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10134-2

文献信息

• Syntheses of and chemotactic responses elicited by fMet-Leu-Phe analogs containing difluoro- and trifluoromethionine
  作者：Michael E. Houston、Liana Harvath、John F. Honek

  DOI：10.1016/s0960-894x(97)10134-2

  日期：1997.12

  N-Formylmethionylleucylphenylalanine tripeptides containing either L-difluoro-or L-trifluoromethionine as replacements for methionine were synthesized by solution methods. The fluorinated peptides were found to have potent chemoattractant activities on human neutrophils. Ab initio calculations were utilized to further understand the changes in electronic properties of the methionine side chain upon fluorination. (C) 1997 Elsevier Science Ltd.