Molecule ID: 70788997

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

Description: The molecule is a dipeptide consisting of L-norvaline substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.

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

SELFIES: [C][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][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H21N5O8/c1-2-3-11(15(23)19-12(16(24)25)6-7-14(17)22)18-10-5-4-9(20(26)27)8-13(10)21(28)29/h4-5,8,11-12,18H,2-3,6-7H2,1H3,(H2,17,22)(H,19,23)(H,24,25)/t11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 213.0 Ų
- LogP: 1.6