Molecule ID: 70788995

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

Description: The molecule is a dipeptide consisting of L-asparagine substituted on the alpha-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: N=C(O)CC[C@H](N=C(O)[C@H](CC(=N)O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O

SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring2][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][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/C15H18N6O9/c16-12(22)4-3-9(15(25)26)19-14(24)10(6-13(17)23)18-8-2-1-7(20(27)28)5-11(8)21(29)30/h1-2,5,9-10,18H,3-4,6H2,(H2,16,22)(H2,17,23)(H,19,24)(H,25,26)/t9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 256.0 Ų
- LogP: -0.8