Molecule ID: 91746300

IUPAC Name: 2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfopropanoic acid

Description: The molecule is a dipeptide resulting from the formal condensation of the carboxy group of threonine with the amino group of cysteic acid. It is a dipeptide and an amino sulfonic acid. It derives from a cysteic acid and a threonine.

SMILES: CC(O)C(N)C(O)=NC(CS(=O)(=O)O)C(=O)O

SELFIES: [C][C][Branch1][C][O][C][Branch1][C][N][C][Branch1][C][O][=N][C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C7H14N2O7S/c1-3(10)5(8)6(11)9-4(7(12)13)2-17(14,15)16/h3-5,10H,2,8H2,1H3,(H,9,11)(H,12,13)(H,14,15,16)

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: -5.4