Molecule ID: 25209072

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

Description: The molecule is a member of the class of 4-pyridones that is nigerone B in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid, a member of 4-pyridones and a biaryl. It derives from a nygerone B.

SMILES: C[C@@H](CC(O)=NC(=O)c1cn(-c2ccccc2)c(Cc2ccccc2)cc1=O)C(=O)O

SELFIES: [C][C@@H1][Branch2][Ring2][#Branch2][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring1][=O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C24H22N2O5/c1-16(24(30)31)12-22(28)25-23(29)20-15-26(18-10-6-3-7-11-18)19(14-21(20)27)13-17-8-4-2-5-9-17/h2-11,14-16H,12-13H2,1H3,(H,30,31)(H,25,28,29)/t16-/m0/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 3.6