[2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 2-oxidanyl-3,5-di(propan-2-yl)benzoate

Systemtic Name: [2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxidanylidene-ethyl] 2-oxidanyl-3,5-di(propan-2-yl)benzoate Openeye Name: [2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-oxo-ethyl] 2-hydroxy-3,5-diisopropyl-benzoate CAS Name: 2-hydroxy-3,5-di(propan-2-yl)benzoic acid [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate Traditional Name: 2-hydroxy-3,5-diisopropyl-benzoic acid [2-[[(1S)-1-cyano-1-cyclopropyl-ethyl]amino]-2-keto-ethyl] ester Formula: C21H28N2O4 MolecularWeight: 372.45802

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC(=C(C(=C1)C(=O)OCC(=O)NC(C)(C#N)C2CC2)O)C(C)C

Isomeric SMILES

CC(C)C1=CC(=C(C(=C1)C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)O)C(C)C

InChI

InChI=1S/C21H28N2O4/c1-12(2)14-8-16(13(3)4)19(25)17(9-14)20(26)27-10-18(24)23-21(5,11-22)15-6-7-15/h8-9,12-13,15,25H,6-7,10H2,1-5H3,(H,23,24)/t21-/m1/s1