Molecule ID: 96809

IUPAC Name: (2S)-5-amino-2-(2,4-dinitroanilino)-5-oxopentanoic acid

Description: The molecule is a L-glutamine derivative that is L-glutamine substituted on the alpha-nitrogen by a 2,4-dinitrophenyl group. It has a role as an epitope. It is a dicarboxylic acid monoamide, a C-nitro compound and a L-glutamine derivative. It contains a 2,4-dinitrophenyl group.

SMILES: N=C(O)CC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O

SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C11H12N4O7/c12-10(16)4-3-8(11(17)18)13-7-2-1-6(14(19)20)5-9(7)15(21)22/h1-2,5,8,13H,3-4H2,(H2,12,16)(H,17,18)/t8-/m0/s1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: 0.9