[2-[(3-chlorophenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-(1-adamantylcarbonylamino)propanoate

Systemtic Name: [2-[(3-chlorophenyl)amino]-2-oxidanylidene-ethyl] (2S)-2-(1-adamantylcarbonylamino)propanoate Openeye Name: [2-(3-chloroanilino)-2-oxo-ethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate CAS Name: (2S)-2-[[1-adamantyl(oxo)methyl]amino]propanoic acid [2-(3-chloroanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-chloroanilino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate Traditional Name: (2S)-2-(adamantane-1-carbonylamino)propionic acid [2-(3-chloroanilino)-2-keto-ethyl] ester Formula: C22H27ClN2O4 MolecularWeight: 418.91378

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OCC(=O)NC1=CC(=CC=C1)Cl)NC(=O)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

C[C@@H](C(=O)OCC(=O)NC1=CC(=CC=C1)Cl)NC(=O)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H27ClN2O4/c1-13(20(27)29-12-19(26)25-18-4-2-3-17(23)8-18)24-21(28)22-9-14-5-15(10-22)7-16(6-14)11-22/h2-4,8,13-16H,5-7,9-12H2,1H3,(H,24,28)(H,25,26)/t13-,14?,15?,16?,22?/m0/s1