Conformational analysis of a cyclopropane analogue of phenylalanine with two geminal phenyl substituents

J Phys Chem B. 2006 Mar 23;110(11):5762-6. doi: 10.1021/jp0542569.

Abstract

Quantum mechanical methods have been used to investigate the intrinsic conformational preferences of 1-amino-2,2-diphenylcyclopropanecarboxylic acid (c(3)Dip), a cyclopropane analogue of phenylalanine bearing two phenyl substituents on the same beta-carbon. Geometries, energies, and frequencies were calculated on the N-acetyl-N'-methylamide derivative at the HF and B3LYP levels using the 6-31G(d), 6-311G(d), and 6-31+G(d,p) basis sets. Four minimum energy conformations were characterized: axial C(7), equatorial C(7), right-handed helix, and polyproline II. Analysis of the whole results, which are fully consistent with available experimental data, indicates that c(3)Dip tends to promote gamma-turn conformations.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Cyclopropanes / chemistry*
  • Molecular Conformation
  • Phenylalanine / analogs & derivatives*
  • Phenylalanine / chemistry
  • Quantum Theory
  • Thermodynamics

Substances

  • (2S,3S)-1-amino-2,3-diphenylcyclopropanecarboxylic acid
  • Cyclopropanes
  • Phenylalanine