Molecule ID: 5462146

IUPAC Name: (Z)-2-amino-3-[(E)-3-oxoprop-1-enyl]but-2-enedioic acid

Description: The molecule is an oxo dicarboxylic acid that is but-2-enedioic acid substituted by an amino group at position 2 and a 3-oxoprop-1-enyl group at position 3. It has a role as a human metabolite. It is an amino dicarboxylic acid, an oxo dicarboxylic acid, a muconic semialdehyde and a non-proteinogenic alpha-amino acid. It derives from a butenedioic acid. It is a conjugate acid of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate and a 2-ammonio-3-(3-oxoprop-1-enyl)but-2-enedioate(1-).

SMILES: N/C(C(=O)O)=C(/C=C/C=O)C(=O)O

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

InChI: InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1+,5-4-

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: -0.5