[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate

Systemtic Name: [(2S)-1-azanyl-1-oxidanylidene-propan-2-yl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate Openeye Name: [(1S)-2-amino-1-methyl-2-oxo-ethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate CAS Name: (5S,7R)-3-(3,4-dimethylphenyl)-1-adamantanecarboxylic acid [(2S)-1-amino-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-amino-1-oxopropan-2-yl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate Traditional Name: (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid [(1S)-2-amino-2-keto-1-methyl-ethyl] ester Formula: C22H29NO3 MolecularWeight: 355.47056

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)OC(C)C(=O)N)C

Isomeric SMILES

CC1=C(C=C(C=C1)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)C(=O)O[C@@H](C)C(=O)N)C

InChI

InChI=1S/C22H29NO3/c1-13-4-5-18(6-14(13)2)21-8-16-7-17(9-21)11-22(10-16,12-21)20(25)26-15(3)19(23)24/h4-6,15-17H,7-12H2,1-3H3,(H2,23,24)/t15-,16-,17+,21?,22?/m0/s1