Molecule ID: 70788998

IUPAC Name: (2S)-5-amino-5-oxo-2-(2,4,6-trinitroanilino)pentanoic acid

Description: The molecule is an L-alpha-amino acid that is L-glutamine substituted at the alpha-nitrogen by a 2,4,6-trinitrophenyl group. It has a role as an epitope. It is a non-proteinogenic L-alpha-amino acid, a L-glutamine derivative and a C-nitro compound. It contains a 2,4,6-trinitrophenyl group.

SMILES: N=C(O)CC[C@H](Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O

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

InChI: InChI=1S/C11H11N5O9/c12-9(17)2-1-6(11(18)19)13-10-7(15(22)23)3-5(14(20)21)4-8(10)16(24)25/h3-4,6,13H,1-2H2,(H2,12,17)(H,18,19)/t6-/m0/s1

Molecular Properties:
- Polar Surface Area: 230.0 Ų
- LogP: 0.8