Molecule ID: 70788999

IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-5-amino-5-oxopentanoic acid

Description: The molecule is a dipeptide consisting of L-phenylalanine nitro-substituted at C-4 of the phenyl ring and connected to L-glutamine via a peptide bond. It has a role as an epitope.

SMILES: CC(O)=N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(O)=N[C@@H](CCC(=N)O)C(=O)O

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

InChI: InChI=1S/C16H20N4O7/c1-9(21)18-13(8-10-2-4-11(5-3-10)20(26)27)15(23)19-12(16(24)25)6-7-14(17)22/h2-5,12-13H,6-8H2,1H3,(H2,17,22)(H,18,21)(H,19,23)(H,24,25)/t12-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: -0.6