[(2R)-1-(1-adamantylcarbamoylamino)-1-oxidanylidene-propan-2-yl] 3-thiophen-3-ylpropanoate

Systemtic Name: [(2R)-1-(1-adamantylcarbamoylamino)-1-oxidanylidene-propan-2-yl] 3-thiophen-3-ylpropanoate Openeye Name: [(1R)-2-(1-adamantylcarbamoylamino)-1-methyl-2-oxo-ethyl] 3-(3-thienyl)propanoate CAS Name: 3-(3-thiophenyl)propanoic acid [(2R)-1-[[(1-adamantylamino)-oxomethyl]amino]-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate Traditional Name: 3-(3-thienyl)propionic acid [(1R)-2-(1-adamantylcarbamoylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H28N2O4S MolecularWeight: 404.52302

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)CCC4=CSC=C4

Isomeric SMILES

C[C@H](C(=O)NC(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)CCC4=CSC=C4

InChI

InChI=1S/C21H28N2O4S/c1-13(27-18(24)3-2-14-4-5-28-12-14)19(25)22-20(26)23-21-9-15-6-16(10-21)8-17(7-15)11-21/h4-5,12-13,15-17H,2-3,6-11H2,1H3,(H2,22,23,25,26)/t13-,15?,16?,17?,21?/m1/s1