[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-methyl-5-methylsulfonyl-benzoate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-methyl-5-methylsulfonyl-benzoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 2-methyl-5-methylsulfonyl-benzoate CAS Name: 2-methyl-5-methylsulfonylbenzoic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate Traditional Name: 5-mesyl-2-methyl-benzoic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C22H29NO5S MolecularWeight: 419.53436

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OC(C)C(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)O[C@H](C)C(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H29NO5S/c1-13-4-5-18(29(3,26)27)9-19(13)21(25)28-14(2)20(24)23-22-10-15-6-16(11-22)8-17(7-15)12-22/h4-5,9,14-17H,6-8,10-12H2,1-3H3,(H,23,24)/t14-,15?,16?,17?,22?/m1/s1