Molecule ID: 444508

IUPAC Name: 4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-(pentan-3-ylamino)benzoic acid

Description: The molecule is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 4 have been replaced by pentan-2-ylamino and 2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl groups, respectively. It is a member of pyrrolidin-2-ones, a secondary amino compound, a member of benzoic acids and a primary alcohol. It derives from a benzoic acid.

SMILES: CCC(CC)Nc1cc(C(=O)O)ccc1N1C(=O)CCC1(CO)CO

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

InChI: InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: 1.2