[2-(4-methylsulfanylphenyl)-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate

Systemtic Name: [2-(4-methylsulfanylphenyl)-2-oxidanylidene-ethyl] 3-(1-adamantylcarbamoylamino)propanoate Openeye Name: [2-(4-methylsulfanylphenyl)-2-oxo-ethyl] 3-(1-adamantylcarbamoylamino)propanoate CAS Name: 3-[[(1-adamantylamino)-oxomethyl]amino]propanoic acid [2-[4-(methylthio)phenyl]-2-oxoethyl] ester IUPAC Name: [2-(4-methylsulfanylphenyl)-2-oxoethyl] 3-(1-adamantylcarbamoylamino)propanoate Traditional Name: 3-(1-adamantylcarbamoylamino)propionic acid [2-keto-2-[4-(methylthio)phenyl]ethyl] ester Formula: C23H30N2O4S MolecularWeight: 430.5603

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)COC(=O)CCNC(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)COC(=O)CCNC(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C23H30N2O4S/c1-30-19-4-2-18(3-5-19)20(26)14-29-21(27)6-7-24-22(28)25-23-11-15-8-16(12-23)10-17(9-15)13-23/h2-5,15-17H,6-14H2,1H3,(H2,24,25,28)