Molecule ID: 86290064

IUPAC Name: 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoacetic acid

Description: The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It is a metabolite of the herbicide dimethenamid. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, a monocarboxylic acid, an ether and an aromatic amide.

SMILES: COCC(C)N(C(=O)C(=O)O)c1c(C)csc1C

SELFIES: [C][O][C][C][Branch1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][C]

InChI: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)

Molecular Properties:
- Polar Surface Area: 95.1 Ų
- LogP: 2.0