Molecule ID: 449245

IUPAC Name: 6-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]hexanoic acid

Description: The molecule is an organic phosphonate and derivative of hexanoic acid and cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has a role as an epitope. It is an organic phosphonate, a C-nitro compound and a monocarboxylic acid. It derives from a hexanoic acid.

SMILES: O=C(O)CCCCCN=C(O)CCCP(=O)(O)Oc1ccc([N+](=O)[O-])cc1

SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][N][=C][Branch1][C][O][C][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]

InChI: InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: 0.8