Mechanism for Peptide Bond Solvolysis in 98% w/w Concentrated Sulfuric Acid

Supplementary Datasets for the paper accepted to ACS Omega entitled: "A Mechanism for Peptide Bond Solvolysis in 98% w/w Concentrated Sulfuric Acid". 

The NMR measurements in sulfuric acid at different concentrations follows the following naming convention: different concentrations (by weight) of sulfuric acid in water are denoted by two different letters “H” and “K”: K refers to 98% D2SO4/2% D2O and H refers to 81% D2SO4/19% D2O at room temperature. The original NMR file names that contain the letter “A” denote the NMR spectra that are collected in pure D2O.

Supplementary Dataset S1: The original 1D 1H and 13C NMR data collected in 81% w/w and 98% w/w D2SO4 in D2O, at all three time intervals, for all four AA (1), GG (2), GA (3) and AG (4) dipeptides. The reference data for single, monomeric amino acids, L-alanine and glycine come from the work of Seager et al. 2024.

Supplementary Dataset S2: The original 2D 1H-15N HMBC NMR data for all four AA (1), GG (2), GA (3) and AG (4) dipeptides collected in 98% w/w D2SO4 in D2O.

Supplementary Dataset S3: The original 1D 1H and 13C NMR data for the AA (1) dipeptide spiked with single individual L-Ala amino acid collected in 81% w/w and 98% w/w D2SO4 in D2O. 

Supplementary Dataset S4: The original 1D 1H and 13C NMR data collected in 98% w/w D2SO4 in D2O for alaninamide and glycinamide. The dataset also includes the original 1D 1H and 13C NMR data for the AA (1) and GA (3) dipeptides spiked with alaninamide and glycinamide collected in 98% w/w D2SO4 in D2O.

Supplementary Dataset S5: The original 1D 1H, 13C NMR and 19F NMR data for the A3FA (5) dipeptide and the individual trifluoroalanine amino acid collected in 81% w/w and 98% w/w D2SO4 in D2O, as well as D2O.