[(2R)-3-[4-(butanoylamino)-2-ethanoyl-phenoxy]-2-oxidanyl-propyl] 4-methylbenzenesulfonate

Systemtic Name: [(2R)-3-[4-(butanoylamino)-2-ethanoyl-phenoxy]-2-oxidanyl-propyl] 4-methylbenzenesulfonate Openeye Name: [(2R)-3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxy-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2R)-3-[2-acetyl-4-(1-oxobutylamino)phenoxy]-2-hydroxypropyl] ester IUPAC Name: [(2R)-3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2R)-3-(2-acetyl-4-butyramido-phenoxy)-2-hydroxy-propyl] ester Formula: C22H27NO7S MolecularWeight: 449.51728

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)NC1=CC(=C(C=C1)OCC(COS(=O)(=O)C2=CC=C(C=C2)C)O)C(=O)C

Isomeric SMILES

CCCC(=O)NC1=CC(=C(C=C1)OC[C@H](COS(=O)(=O)C2=CC=C(C=C2)C)O)C(=O)C

InChI

InChI=1S/C22H27NO7S/c1-4-5-22(26)23-17-8-11-21(20(12-17)16(3)24)29-13-18(25)14-30-31(27,28)19-9-6-15(2)7-10-19/h6-12,18,25H,4-5,13-14H2,1-3H3,(H,23,26)/t18-/m1/s1