2-[[2,6-dinitro-4-[(2-oxidanylidene-2-phenoxy-ethyl)carbamoyl]phenyl]amino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[[2,6-dinitro-4-[(2-oxidanylidene-2-phenoxy-ethyl)carbamoyl]phenyl]amino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[2,6-dinitro-4-[(2-oxo-2-phenoxy-ethyl)carbamoyl]anilino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[2,6-dinitro-4-[oxo-[(2-oxo-2-phenoxyethyl)amino]methyl]anilino]-4-(methylthio)butanoic acid IUPAC Name: 2-[2,6-dinitro-4-[(2-oxo-2-phenoxyethyl)carbamoyl]anilino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[4-[(2-keto-2-phenoxy-ethyl)carbamoyl]-2,6-dinitro-anilino]-4-(methylthio)butyric acid Formula: C20H20N4O9S MolecularWeight: 492.4592

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC1=C(C=C(C=C1[N+](=O)[O-])C(=O)NCC(=O)OC2=CC=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CSCCC(C(=O)O)NC1=C(C=C(C=C1[N+](=O)[O-])C(=O)NCC(=O)OC2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H20N4O9S/c1-34-8-7-14(20(27)28)22-18-15(23(29)30)9-12(10-16(18)24(31)32)19(26)21-11-17(25)33-13-5-3-2-4-6-13/h2-6,9-10,14,22H,7-8,11H2,1H3,(H,21,26)(H,27,28)