Molecule ID: 449244

IUPAC Name: 2-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]acetic acid

Description: The molecule is a C-nitro compound that is the N-(p-nitrophenylphosphobutyryl) derivative of glycine; a cognate transition state analogue of the esterase-like catalytic antibody D2.3. It has a role as an epitope. It is a C-nitro compound, a phosphonic ester and a N-acylglycine.

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

SELFIES: [O][=C][Branch1][C][O][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/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: -0.2