Molecule ID: 6475741

IUPAC Name: 2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]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-tyrosine joined by peptide linkages. It has a role as a metabolite. It is a dipeptide, a dicarboxylic acid monoester and a methyl ester. It derives from a 3-aminoalanine and a L-tyrosine.

SMILES: COC(=O)/C=C/C(O)=NCC(N=C(O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O

SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][O][=N][C][C][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C17H21N3O7/c1-27-15(23)7-6-14(22)19-9-13(17(25)26)20-16(24)12(18)8-10-2-4-11(21)5-3-10/h2-7,12-13,21H,8-9,18H2,1H3,(H,19,22)(H,20,24)(H,25,26)/b7-6+/t12-,13?/m0/s1

Molecular Properties:
- Polar Surface Area: 168.0 Ų
- LogP: -3.0