Molecule ID: 25158705

IUPAC Name: (2S)-4-[(6-benzyl-4-oxo-1H-pyridine-3-carbonyl)amino]-2-methyl-4-oxobutanoic acid

Description: The molecule is a member of the class of 4-pyridones that is aspernigrin A (2-benzyl-4-pyridone-5-carboxamide) in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger and several other Aspergillus species. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyridones. It derives from an aspernigrin A.

SMILES: C[C@@H](CC(O)=NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O)C(=O)O

SELFIES: [C][C@@H1][Branch2][Ring1][#C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][=N][=O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C18H18N2O5/c1-11(18(24)25)7-16(22)20-17(23)14-10-19-13(9-15(14)21)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,19,21)(H,24,25)(H,20,22,23)/t11-/m0/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 1.9