Molecule ID: 131953081

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

Description: The molecule is a dipeptide comprising in sequence alpha-aspartyl 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)=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][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C14H15N5O8/c1-18(9(6-11(22)23)14(24)15-5-4-10(20)21)7-2-3-8(19(25)26)13-12(7)16-27-17-13/h2-3,9H,4-6H2,1H3,(H,15,24)(H,20,21)(H,22,23)/t9-/m0/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: -0.5