Molecule ID: 6475746

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

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

SMILES: COC(=O)/C=C/C(O)=NCC(N)C(O)=N[C@@H](CC(C)C)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][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C14H23N3O6/c1-8(2)6-10(14(21)22)17-13(20)9(15)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/b5-4+/t9?,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: -2.4