Molecule ID: 25158704

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

Description: The molecule is a pyranone that is (2S)-2-methyl-4-oxo-4-{[(4-oxo-4H-pyran-3-yl)carbonyl]amino}butanoic acid substituted by a benzyl group at position 6. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyranones.

SMILES: C[C@@H](CC(O)=NC(=O)c1coc(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][O][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/C18H17NO6/c1-11(18(23)24)7-16(21)19-17(22)14-10-25-13(9-15(14)20)8-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,23,24)(H,19,21,22)/t11-/m0/s1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 1.9