Molecule ID: 49866209

IUPAC Name: 9-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-8-amino-7-oxophenoxazine-2-carboxylic acid

Description: The molecule is a cysteine derivative that is the S-(2-amino-8-carboxy-3-oxo-3H-phenoxazin-1-yl) derivative of N-acetyl-L-cysteine. It has a role as a metabolite. It is a cysteine derivative, a N-acetyl-amino acid, a phenoxazine and a L-cysteine derivative. It is a conjugate acid of a grixazone B(2-).

SMILES: CC(O)=N[C@@H](CSc1c2nc3cc(C(=O)O)ccc3oc-2cc(=O)c1N)C(=O)O

SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring2][Ring1][C][S][C][C][=N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][Ring1][=N][=C][C][=Branch1][C][=O][C][=Ring2][Ring1][C][N][C][=Branch1][C][=O][O]

InChI: InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/t10-/m0/s1

Molecular Properties:
- Polar Surface Area: 194.0 Ų
- LogP: 0.2