(4-boronobenzoyl)serine (4BBS) was synthesized and investigated theoretically and experimentally by spectroscopic methods such as FT-IR, Raman and NMR. The molecular structure, spectroscopic parameters and geometric parameters were determined by computational methods. All theoretical calculations were carried out using B3LYP method and 6-311++G(d,p) basis set. Total energy distribution analysis of normal modes was performed to identify characteristic frequencies. To investigate structure of title molecule using NMR, H-1, C-13, C-13 APT, H-1-O-17 and H-1-N-15 HMQC, H-1-C-13 HMBC, H-1-C-13 HETCOR, H-1-H-1 NOESY and H-1-H-1 COSY NMR experiment were performed. These results should be useful for the experts in their studies based on functionalized phenylboronic acid derivatives.