[(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)ethanoate

Systemtic Name: [(2R)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)ethanoate Openeye Name: [(1R)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate CAS Name: 2-(1,3-benzoxazol-2-ylthio)acetic acid [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate Traditional Name: 2-(1,3-benzoxazol-2-ylthio)acetic acid [(1R)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)CSC4=NC5=CC=CC=C5O4

Isomeric SMILES

C[C@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)CSC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C22H26N2O4S/c1-13(20(26)24-22-9-14-6-15(10-22)8-16(7-14)11-22)27-19(25)12-29-21-23-17-4-2-3-5-18(17)28-21/h2-5,13-16H,6-12H2,1H3,(H,24,26)/t13-,14?,15?,16?,22?/m1/s1