Molecule ID: 846

IUPAC Name: 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid

Description: The molecule is a ketone that is alanine in which one of the methyl hydrogens is substituted by a 2-aminobenzoyl group. It has a role as a human metabolite. It is a substituted aniline, an aromatic ketone and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a kynureninate.

SMILES: Nc1ccccc1C(=O)CC(N)C(=O)O

SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][N][C][=Branch1][C][=O][O]

InChI: InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: -2.2