ethyl trifluoroacetyl-diethylglycyl-diethylglycyl-diethylglycyl-diethylglycyl-diethylglycinate | 224627-82-1

• 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: ethyl trifluoroacetyl-diethylglycyl-diethylglycyl-diethylglycyl-diethylglycyl-diethylglycinate
• 英文别名: Ethyl 2-ethyl-2-[[2-ethyl-2-[[2-ethyl-2-[[2-ethyl-2-[[2-ethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoate
• CAS: 224627-82-1
• 化学式: C₃₄H₆₀F₃N₅O₇
• 分子量: 707.875
• InChiKey: JMCOXPQQUWQOGY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  49
• 可旋转键数：
  22
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  172
• 氢给体数：
  5
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  ethyl trifluoroacetyl-diethylglycyl-diethylglycyl-diethylglycyl-diethylglycyl-diethylglycinate 在 sodium tetrahydroborate 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 74.0h， 生成 ethyl trifluoroacetyl-diethylglycyl-diethylglycyl-diethylglycyl-diethylglycyl-diethylglycyl-diethylglycinate
  参考文献：
  名称：

  Helicalversus Planar Conformation of Homooligopeptides Prepared from Diethylglycine (=2-Amino-2-ethylbutanoic Acid)

  摘要：

  Homooligopeptides containing alpha,alpha-diethylgycine (= 2-amino-2-ethylbutanoic acid), were synthesized by conventional solution methods. An ethyl or methyl ester was used as protecting group at the C-terminus and a trifluoroacetyl group as protecting group at the N-terminus of the peptides. The conformations of such tri-, penta-, and hexapeptides in the solid stare were studied using X-ray crystallographic analysis, and were shown to be a bent planar CS-conformation in the case of tripeptide 8a, and a 3(10)-helical structure in the case of pentapeptide 10 and hexapeptide 11. IR and H-1-NMR spectra revealed that the dominant conformation of hexapeptide 11 in CDCl3 solution was not the 3(10)-helical structure shown in the solid state, but a fully planar C5 structure.

  DOI：

  10.1002/(sici)1522-2675(19990407)82:4<494::aid-hlca494>3.0.co;2-a
• 作为产物：
  描述：

  4,4-diethyl-2-(trifluoromethyl)oxazol-5(4H)-one 在 sodium tetrahydroborate 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 220.0h， 生成 ethyl trifluoroacetyl-diethylglycyl-diethylglycyl-diethylglycyl-diethylglycyl-diethylglycinate
  参考文献：
  名称：

  Helicalversus Planar Conformation of Homooligopeptides Prepared from Diethylglycine (=2-Amino-2-ethylbutanoic Acid)

  摘要：

  Homooligopeptides containing alpha,alpha-diethylgycine (= 2-amino-2-ethylbutanoic acid), were synthesized by conventional solution methods. An ethyl or methyl ester was used as protecting group at the C-terminus and a trifluoroacetyl group as protecting group at the N-terminus of the peptides. The conformations of such tri-, penta-, and hexapeptides in the solid stare were studied using X-ray crystallographic analysis, and were shown to be a bent planar CS-conformation in the case of tripeptide 8a, and a 3(10)-helical structure in the case of pentapeptide 10 and hexapeptide 11. IR and H-1-NMR spectra revealed that the dominant conformation of hexapeptide 11 in CDCl3 solution was not the 3(10)-helical structure shown in the solid state, but a fully planar C5 structure.

  DOI：

  10.1002/(sici)1522-2675(19990407)82:4<494::aid-hlca494>3.0.co;2-a