Molecule ID: 6475749

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

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

SMILES: COC(=O)/C=C/C(O)=NCC(N)C(O)=N[C@@H](Cc1ccccc1)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][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C17H21N3O6/c1-26-15(22)8-7-14(21)19-10-12(18)16(23)20-13(17(24)25)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10,18H2,1H3,(H,19,21)(H,20,23)(H,24,25)/b8-7+/t12?,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: -2.6