Molecule ID: 131953080

IUPAC Name: (3S)-4-[[(2S)-6-amino-1-(2-carboxyethylamino)-1-oxohexan-2-yl]amino]-3-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid

Description: The molecule is a tripeptide comprising in sequence alpha-aspartyl, lysyl residue and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe.

SMILES: CN(c1ccc([N+](=O)[O-])c2nonc12)[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(O)=NCCC(=O)O

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

InChI: InChI=1S/C20H27N7O9/c1-26(12-5-6-13(27(34)35)18-17(12)24-36-25-18)14(10-16(30)31)20(33)23-11(4-2-3-8-21)19(32)22-9-7-15(28)29/h5-6,11,14H,2-4,7-10,21H2,1H3,(H,22,32)(H,23,33)(H,28,29)(H,30,31)/t11-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 247.0 Ų
- LogP: -3.3