Molecule ID: 6475739

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

Description: The molecule is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-methionine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide and a methyl ester. It derives from a L-methionine and a 3-aminoalanine.

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

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

InChI: InChI=1S/C13H21N3O6S/c1-22-11(18)4-3-10(17)15-7-9(13(20)21)16-12(19)8(14)5-6-23-2/h3-4,8-9H,5-7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b4-3+/t8-,9?/m0/s1

Molecular Properties:
- Polar Surface Area: 173.0 Ų
- LogP: -3.6