Molecule ID: 445651

IUPAC Name: 5-[(4-nitrophenyl)methyl-(phosphonomethyl)amino]pentanoic acid

Description: The molecule is a C-nitro compound that is the N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and a member of phosphonic acids. It derives from a valeric acid.

SMILES: O=C(O)CCCCN(Cc1ccc([N+](=O)[O-])cc1)CP(=O)(O)O

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

InChI: InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)

Molecular Properties:
- Polar Surface Area: 144.0 Ų
- LogP: -2.2