Backbone conformational preferences and psuedorotational ring puckering of 1-aminocyclopentance-1-carboxylic acid

Article Abstract:

The conformational preferences of the N-acetyl-N'-methylamide derivative of 1-aminocyclopentance-1-carboxylic acid in the gas phase, chloroform solution, and water solution is determined using quantum mechanical calculations at the B3LYP/6-311G(d,p) level. Results indicate that the backbone flexibility of this amino acid is restricted by the cyclic nature of the side chain, the relative stability of the different conformations depending on the polarity of the environment.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Methylamines, Carboxylic acids, Structure, Chemical properties

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Unusually high pyramidal geometry of the bicyclic amide nitrogen in a complex 7-azabicyclo (2.2.1) heptane derivative: Theoretical analysis using a bottom- up strategy

Article Abstract:

Quantum mechanical calculations are used to investigate the high pyramidalization of the bicyclic amide nitrogen, which is found in the crystal structure of a dipeptide incorporating 7-azabicyclo (2.2.1) heptane-1-carboxylic acid. A bottom up strategy is used on the basis of model molecules of progressive complexity and the results of this investigation are discussed in terms of intramolecular specific interactions.

Analysis, Crystals, Crystal structure, Carbonic acid

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

Article Abstract:

Quantum mechanical methods are used to investigate the intrinsic conformational preferences of 1-amino-2,2-diphenylcyclopropanecarboxylic acid (c3Dip), a cyclopropane of phenylalanine bearing two phenyl substituents on the same beta-carbon. The results have shown that c3Dip tends to promote gamma-turn conformations.

Spectra, Cyclopropane compounds, Phenyl compounds

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