Crystal structure and physical characterization of N-(3,3-dimethylbutyl)-L-alpha-aspartyl-L-phenylalanine, the hydrolysis product of neotame

摘要

The hydrolysis product of neotame, N-(3,3-dimethylbutyl)-L-alpha-aspartyl-L-phenylalanine (DMBAP), was crystallized from water as an anhydrate with a melting point at 197 degrees C with decomposition. Its crystal structure was determined by single crystal X-ray diffractometry. The crystal is orthorhombic with space group P2(1)2(1)2(1) with Z = 4 and one molecule per asymmetric unit. The cell constants are a = 5.520 (2) angstrom, b = 10.608 (5) angstrom and c = 31.92 (2) angstrom. The C-13 solid-state nuclear magnetic resonance spectrum of DMBAP is compared with those of neotame monohydrate and neotame methanol solvate.