2-[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxidanylidene-propan-2-yl]sulfanylbenzoic acid

Systemtic Name: 2-[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxidanylidene-propan-2-yl]sulfanylbenzoic acid Openeye Name: 2-[(1S)-2-[(1-cyanocyclohexyl)amino]-1-methyl-2-oxo-ethyl]sulfanylbenzoic acid CAS Name: 2-[[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]thio]benzoic acid IUPAC Name: 2-[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]sulfanylbenzoic acid Traditional Name: 2-[[(1S)-2-[(1-cyanocyclohexyl)amino]-2-keto-1-methyl-ethyl]thio]benzoic acid Formula: C17H20N2O3S MolecularWeight: 332.4173

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1(CCCCC1)C#N)SC2=CC=CC=C2C(=O)O

Isomeric SMILES

C[C@@H](C(=O)NC1(CCCCC1)C#N)SC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C17H20N2O3S/c1-12(23-14-8-4-3-7-13(14)16(21)22)15(20)19-17(11-18)9-5-2-6-10-17/h3-4,7-8,12H,2,5-6,9-10H2,1H3,(H,19,20)(H,21,22)/t12-/m0/s1