The main objectives of the present investigation are the formation analysis of metal-ligand complexes of L-Leucine with divalent calcium, magnesium, and zinc metal ions in various concentrations of sodium dodecyl sulphate (0.0, 0.5, 1.0, 1.5, 2.0, and 2.5 percent w/v). To also look into the impact of the concentration of negatively charged micelles, the parameters that were changed, and the possible chemical species of L-Leucine that interact with the metal ions that were being studied. The experiment was performed using pH meter at 303 K using NaCl to keep your ionic strength stable of 0.16mol dm-3 in the presence of anionic surfactant, sodium dodecyl sulphate (SDS). The determination of the correction factor was conducted via the computer program SCPHD. The computational software MINIQUAD75 is utilized to determine the stability constants of ligand-metal complexes through the analysis of titration data. Based on statistical features such as skewness, 2, kurtosis, and crystallographic R-factor, the best fit to the complicated speciation was selected. The metal ions Ca (II), Mg (II), and Zn (II) formed complexes ML, ML2, and ML2H2 for Ca (II), and ML, ML2, and ML2H for Mg (II) and Zn (II) through the complexation of L-Leucine. In order to validate the accuracy of the final established model, deliberate defects were introduced into the relevant components.