Molecule ID: 440000

IUPAC Name: (2S)-2-(aminomethylideneamino)butanedioic acid

Description: The molecule is an aspartic acid derivative that is the N-formimidoyl derivative of L-aspartic acid. It has a role as a bacterial xenobiotic metabolite. It is a C4-dicarboxylic acid and a L-aspartic acid derivative. It is a conjugate acid of a N-iminiumylmethyl-L-aspartate and a N-formimidoyl-L-aspartate(2-).

SMILES: N=CN[C@@H](CC(=O)O)C(=O)O

SELFIES: [N][=C][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: -1.4