Molecule ID: 70789019

IUPAC Name: (2S)-5-amino-2-[[(2S)-2-(2,4-dinitroanilino)-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

Description: The molecule is a dipeptide consisting of L-threonine 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: CC(O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)=N[C@@H](CCC(=N)O)C(=O)O

SELFIES: [C][C][Branch1][C][O][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/C15H19N5O9/c1-7(21)13(14(23)18-10(15(24)25)4-5-12(16)22)17-9-3-2-8(19(26)27)6-11(9)20(28)29/h2-3,6-7,10,13,17,21H,4-5H2,1H3,(H2,16,22)(H,18,23)(H,24,25)/t7?,10-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 233.0 Ų
- LogP: 0.1