methyl 2-ethyl-2-<<2-ethyl-1-oxo-2-<(trifluoroacetyl)amino>butyl>amino>butanoate | 84311-02-4

• 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 2-ethyl-2-<<2-ethyl-1-oxo-2-<(trifluoroacetyl)amino>butyl>amino>butanoate
• CAS: 84311-02-4
• 化学式: C₁₅H₂₅F₃N₂O₄
• 分子量: 354.37
• InChiKey: RWUSKJSUQDYZLE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.07
• 重原子数：
  24.0
• 可旋转键数：
  8.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  84.5
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  methyl 2-ethyl-2-<<2-ethyl-1-oxo-2-<(trifluoroacetyl)amino>butyl>amino>butanoate 在 sodium hydroxide 、 N,N-二乙基甘氨酸甲酯 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 1,4-二氧六环 、 水 、 乙腈 为溶剂， 反应 384.0h， 生成 methyl trifluoroacetyl-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：

  2,2-diethyl-N-(trifluoroacetyl)glycine 在 氯化亚砜 作用下， 以 乙腈 为溶剂， 反应 101.0h， 生成 methyl 2-ethyl-2-<<2-ethyl-1-oxo-2-<(trifluoroacetyl)amino>butyl>amino>butanoate
  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