Molecule ID: 449243

IUPAC Name: 2-[[5-[(4-nitrophenyl)methylamino]-5-oxopentanoyl]amino]acetic acid

Description: The molecule is a glycine derivative in which a glycine core carries an N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl} substituent. It has a role as an epitope. It is a glycine derivative and a C-nitro compound. It derives from a glutaric acid.

SMILES: O=C(O)CN=C(O)CCCC(O)=NCc1ccc([N+](=O)[O-])cc1

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

InChI: InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)

Molecular Properties:
- Polar Surface Area: 141.0 Ų
- LogP: 0.0