Molecule ID: 70789007

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

Description: The molecule is a dipeptide consisting of sarcosine (1-methylglycine) 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: CN(CC(O)=N[C@@H](CCC(=N)O)C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

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

InChI: InChI=1S/C14H17N5O8/c1-17(7-13(21)16-9(14(22)23)3-5-12(15)20)10-4-2-8(18(24)25)6-11(10)19(26)27/h2,4,6,9H,3,5,7H2,1H3,(H2,15,20)(H,16,21)(H,22,23)/t9-/m0/s1

Molecular Properties:
- Polar Surface Area: 204.0 Ų
- LogP: -0.1