benzyl ((2S,4R)-1-((tert-butoxycarbonyl)-L-tyrosyl-L-leucyl)-4-fluoropyrrolidine-2-carbonyl)-L-threoninate | 1096160-76-7

• 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: benzyl ((2S,4R)-1-((tert-butoxycarbonyl)-L-tyrosyl-L-leucyl)-4-fluoropyrrolidine-2-carbonyl)-L-threoninate
• CAS: 1096160-76-7
• 化学式: C₃₆H₄₉FN₄O₉
• 分子量: 700.805
• InChiKey: RQKMWIXLAHLZOT-VVAWKCQQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.91
• 重原子数：
  50.0
• 可旋转键数：
  14.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  183.6
• 氢给体数：
  5.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  benzyl ((2S,4R)-1-((tert-butoxycarbonyl)-L-tyrosyl-L-leucyl)-4-fluoropyrrolidine-2-carbonyl)-L-threoninate 、 三氟乙酸 以 二氯甲烷 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Incorporation of fluoroprolines to proctolin: Study on the effect of a fluorine atom toward peptidic conformation

  摘要：

  In spite of quite small steric perturbation, substitution of proline (Pro) in the target pentapeptide proctolin (Arg-Tyr-Leu-Pro-Thr) for (4R)- as well as (4S)-4-fluoroproline led to apparent alteration of the pyrrolidine ring structure which eventually resulted in the significant conformational change of the whole molecules which was assumed on the basis of their NOESY spectra. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2007.12.005
• 作为产物：
  描述：

  、 Boc-Tyr-Leu-OH 在 1-羟基苯并三唑一水物 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 benzyl ((2S,4R)-1-((tert-butoxycarbonyl)-L-tyrosyl-L-leucyl)-4-fluoropyrrolidine-2-carbonyl)-L-threoninate
  参考文献：
  名称：

  Incorporation of fluoroprolines to proctolin: Study on the effect of a fluorine atom toward peptidic conformation

  摘要：

  In spite of quite small steric perturbation, substitution of proline (Pro) in the target pentapeptide proctolin (Arg-Tyr-Leu-Pro-Thr) for (4R)- as well as (4S)-4-fluoroproline led to apparent alteration of the pyrrolidine ring structure which eventually resulted in the significant conformational change of the whole molecules which was assumed on the basis of their NOESY spectra. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2007.12.005