Molecule ID: 46926286

IUPAC Name: (E)-4-[[(2S)-2-amino-2-carboxyethyl]amino]-4-oxobut-2-enoic acid

Description: The molecule is an L-alanine derivative obtained by formal condensation of one of the carboxy groups of fumaric acid with the side-chain amino group of 3-amino-L-alanine. It has a role as a bacterial metabolite. It is an enamide, a L-alanine derivative, a dicarboxylic acid monoamide, a non-proteinogenic L-alpha-amino acid and a secondary carboxamide. It derives from a 3-amino-L-alanine and a fumaric acid. It is a conjugate acid of a N(3)-fumaroyl-(S)-2,3-diaminopropanoate.

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

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

InChI: InChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/b2-1+/t4-/m0/s1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: -4.3