3-[3-[1-(cyanomethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]phenyl]benzoic acid

Systemtic Name: 3-[3-[1-(cyanomethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]phenyl]benzoic acid Openeye Name: 3-[3-[1-(cyanomethylcarbamoyl)-3-methyl-butyl]phenyl]benzoic acid CAS Name: 3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid IUPAC Name: 3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid Traditional Name: 3-[3-[1-(cyanomethylcarbamoyl)-3-methyl-butyl]phenyl]benzoic acid Formula: C21H22N2O3 MolecularWeight: 350.41098

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C1=CC=CC(=C1)C2=CC(=CC=C2)C(=O)O)C(=O)NCC#N

Isomeric SMILES

CC(C)CC(C1=CC=CC(=C1)C2=CC(=CC=C2)C(=O)O)C(=O)NCC#N

InChI

InChI=1S/C21H22N2O3/c1-14(2)11-19(20(24)23-10-9-22)17-7-3-5-15(12-17)16-6-4-8-18(13-16)21(25)26/h3-8,12-14,19H,10-11H2,1-2H3,(H,23,24)(H,25,26)