Add time:08/16/2019         Source:sciencedirect.com

Previous empirical energy calculations of the conformations of acetyl-l—phenylalanine p-acetyl anilide were revised using molecular mechanics model (MM2) with full geometry optimization. Except for finding additional local minima with respect to side-chain rotations, the results confirmed the possibility for closure of seven-membered rings (Ceq7 conformer) through an intramolecular hydrogen bond between the acetyl carbonyl oxygen atom and the anilide hydrogen atom. Contrary to experimental evidence, some MM2(87) torsional parameters referring to the NCα (φ) and CαC′ (ψ) rotations tend to favour Ceq7 strongly with respect to C5 backbone conformations.

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