Molecule ID: 10825777

IUPAC Name: 2-amino-3-(5-hydroxy-3-oxo-4H-1,4-benzothiazin-7-yl)propanoic acid

Description: The molecule is a member of the class of benzothiazines that is 3,4-dihydro-2H-1,4-benzothiazin-3-one bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It has a role as a human metabolite. It is a benzothiazine, a lactam, a member of phenols and a non-proteinogenic alpha-amino acid.

SMILES: NC(Cc1cc(O)c2c(c1)SCC(O)=N2)C(=O)O

SELFIES: [N][C][Branch2][Ring1][Branch2][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][S][C][C][Branch1][C][O][=N][Ring1][Branch2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C11H12N2O4S/c12-6(11(16)17)1-5-2-7(14)10-8(3-5)18-4-9(15)13-10/h2-3,6,14H,1,4,12H2,(H,13,15)(H,16,17)

Molecular Properties:
- Polar Surface Area: 138.0 Ų
- LogP: -2.3