Ab Initio calculations for N-methyl-1-(N'-acetylamino)-t-2-phenylcyclohexane-r-1-carboxamide: a gamma-turn mimetic
- Avenoza, A. 1
- Campos, P.J. 1
- Cativiela, C. 2
- Peregrina, J.M. 1
- Rodríguez, M.A. 1
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1
Universidad de La Rioja
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2
Instituto de Nanociencia y Materiales de Aragón
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ISSN: 0040-4020
Any de publicació: 1999
Volum: 55
Número: 5
Pàgines: 1399-1406
Tipus: Article
Altres publicacions en: Tetrahedron
Resum
An ab initio quantum mechanical study of the conformational preferences of N-methyl-1-(N'-acetylamino)-t-2-phenylcyclohexane-r-1-carboxamide, a cyclic analogue of phenylalanine (MeNH-c6Phe-CONHMe), has been performed at the HF/3-21G and HF/6-31G computational levels. Results show a γ-turn geometry. Furthermore, this report describes the synthesis of the above peptide analogue in its racemic form.