[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-methoxy-4-methylsulfanyl-benzoate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-methoxy-4-methylsulfanyl-benzoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 2-methoxy-4-methylsulfanyl-benzoate CAS Name: 2-methoxy-4-(methylthio)benzoic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methoxy-4-methylsulfanylbenzoate Traditional Name: 2-methoxy-4-(methylthio)benzoic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C22H29NO4S MolecularWeight: 403.53496

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=C(C=C(C=C4)SC)OC

Isomeric SMILES

C[C@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=C(C=C(C=C4)SC)OC

InChI

InChI=1S/C22H29NO4S/c1-13(27-21(25)18-5-4-17(28-3)9-19(18)26-2)20(24)23-22-10-14-6-15(11-22)8-16(7-14)12-22/h4-5,9,13-16H,6-8,10-12H2,1-3H3,(H,23,24)/t13-,14?,15?,16?,22?/m1/s1