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The title compound, N-benzoyl-2′-hydroxy-3-methylisovaline, representing synthon polymorphism, can be interesting inter alia from the point of view of modern supramolecular biofunctional materials. A novel crystalline phase (1) was successfully synthesized and its solid-state supramolecular architecture was comprehensively compared with the previously reported polymorphic form (2), deposited in the Cambridge Structural Database as Private Communication by Karr & Fronczek. Molecular conformation, qualitative and quantitative analysis of supramolecular interactions, including evaluation of their energies, were investigated by modern experimental and theoretical methods. The geometries of S and R enantiomers were optimized using DFT at the B3LYP-D3/6-311++G(d, p) basis set level of theory. The conformational structure of these stereoisomers in water was studied using the solvation CPCM model …