Molecule ID: 123979

IUPAC Name: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid

Description: The molecule is a furoic acid that is furan-3-carboxylic acid substituted by a methyl group at position 4, a propyl group at position 5 and a 2-carboxyethyl group at position 2. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases. It has a role as a uremic toxin and a human metabolite. It is a furoic acid and a dicarboxylic acid. It is a conjugate acid of a 3-carboxy-4-methyl-5-propyl-2-furanpropanoate.

SMILES: CCCc1oc(CCC(=O)O)c(C(=O)O)c1C

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

InChI: InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)

Molecular Properties:
- Polar Surface Area: 87.7 Ų
- LogP: 1.9