Molecule ID: 449242

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

Description: The molecule is an N-acylglycine whose structure comprises a glycine core carrying an N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl) substituent. It is an organic phosphonate, a C-nitro compound and a N-acylglycine.

SMILES: O=C(O)CN=C(O)CCCP(=O)(O)OCc1ccc([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][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]

InChI: InChI=1S/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)

Molecular Properties:
- Polar Surface Area: 159.0 Ų
- LogP: -0.5