2-[[4-(4-bromanylphenoxy)phenyl]sulfonylamino]-3-methyl-3-(1,2-oxazol-3-ylmethylsulfanyl)butanoic acid

Systemtic Name: 2-[[4-(4-bromanylphenoxy)phenyl]sulfonylamino]-3-methyl-3-(1,2-oxazol-3-ylmethylsulfanyl)butanoic acid Openeye Name: 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-3-(isoxazol-3-ylmethylsulfanyl)-3-methyl-butanoic acid CAS Name: 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-3-(3-isoxazolylmethylthio)-3-methylbutanoic acid IUPAC Name: 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-3-methyl-3-(1,2-oxazol-3-ylmethylsulfanyl)butanoic acid Traditional Name: 2-[[4-(4-bromophenoxy)phenyl]sulfonylamino]-3-(isoxazol-3-ylmethylthio)-3-methyl-butyric acid Formula: C21H21BrN2O6S2 MolecularWeight: 541.43524

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)Br)SCC3=NOC=C3

Isomeric SMILES

CC(C)(C(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)Br)SCC3=NOC=C3

InChI

InChI=1S/C21H21BrN2O6S2/c1-21(2,31-13-15-11-12-29-23-15)19(20(25)26)24-32(27,28)18-9-7-17(8-10-18)30-16-5-3-14(22)4-6-16/h3-12,19,24H,13H2,1-2H3,(H,25,26)