Molecule ID: 5289452

IUPAC Name: N-[(3S)-7-amino-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide

Description: The molecule is a methyl ketone that is L-lysine with an alpha-amine hydrogen substituted with a 4-methylbenzenesulfonamide (tosyl) group and a methyl group replacing the hydroxy of the carboxylic acid. It has a role as a metabolite. It is a sulfonamide, a methyl ketone and a primary amine. It derives from a L-lysine.

SMILES: CC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccc(C)cc1

SELFIES: [C][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C14H22N2O3S/c1-11-6-8-13(9-7-11)20(18,19)16-14(12(2)17)5-3-4-10-15/h6-9,14,16H,3-5,10,15H2,1-2H3/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 97.6 Ų
- LogP: 1.2