2-[2-nitro-4-[3-oxidanylidene-3-(4-phenylbutylamino)-1-(phenylsulfonylamino)propyl]phenoxy]propanedioic acid

Systemtic Name: 2-[2-nitro-4-[3-oxidanylidene-3-(4-phenylbutylamino)-1-(phenylsulfonylamino)propyl]phenoxy]propanedioic acid Openeye Name: 2-[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-2-nitro-phenoxy]propanedioic acid CAS Name: 2-[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-2-nitrophenoxy]propanedioic acid IUPAC Name: 2-[4-[1-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]-2-nitrophenoxy]propanedioic acid Traditional Name: 2-[4-[1-(benzenesulfonamido)-3-keto-3-(4-phenylbutylamino)propyl]-2-nitro-phenoxy]malonic acid Formula: C28H29N3O10S MolecularWeight: 599.60896

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCNC(=O)CC(C2=CC(=C(C=C2)OC(C(=O)O)C(=O)O)[N+](=O)[O-])NS(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)CCCCNC(=O)CC(C2=CC(=C(C=C2)OC(C(=O)O)C(=O)O)[N+](=O)[O-])NS(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C28H29N3O10S/c32-25(29-16-8-7-11-19-9-3-1-4-10-19)18-22(30-42(39,40)21-12-5-2-6-13-21)20-14-15-24(23(17-20)31(37)38)41-26(27(33)34)28(35)36/h1-6,9-10,12-15,17,22,26,30H,7-8,11,16,18H2,(H,29,32)(H,33,34)(H,35,36)