Molecule ID: 6438678

IUPAC Name: (2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

Description: The molecule is a monocarboxylic acid amide obtained by the formal condensation of the terminal amino group of 3-amino-L-alanine with the carboxy group of (2E)-4-methoxy-4-oxobut-2-enoic acid. It has a role as a metabolite. It is an enoate ester, a monocarboxylic acid amide and a methyl ester. It derives from a 3-amino-L-alanine.

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

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

InChI: InChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+/t5-/m0/s1

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: -4.0