Molecule ID: 131953082

IUPAC Name: 3-[[(2S)-6-amino-2-[[2-(2,4-dinitroanilino)acetyl]amino]hexanoyl]amino]propanoic acid

Description: The molecule is a tripeptide comprising in sequence glycyl, lysyl and beta-alanyl residues, to the nitrogen of the glycyl residue of which is linked a 2,4-dinitrophenyl moiety. It has a role as a peptide probe.

SMILES: NCCCC[C@H](N=C(O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)=NCCC(=O)O

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

InChI: InChI=1S/C17H24N6O8/c18-7-2-1-3-13(17(27)19-8-6-16(25)26)21-15(24)10-20-12-5-4-11(22(28)29)9-14(12)23(30)31/h4-5,9,13,20H,1-3,6-8,10,18H2,(H,19,27)(H,21,24)(H,25,26)/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 225.0 Ų
- LogP: -1.8