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

Systemtic Name: 4-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]oxy-phenyl-methyl]phenyl]benzoic acid Openeye Name: 4-[4-[[(1S)-1-(cyanomethylcarbamoyl)-3-methyl-butoxy]-phenyl-methyl]phenyl]benzoic acid CAS Name: 4-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]benzoic acid IUPAC Name: 4-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]benzoic acid Traditional Name: 4-[4-[[(1S)-1-(cyanomethylcarbamoyl)-3-methyl-butoxy]-phenyl-methyl]phenyl]benzoic acid Formula: C28H28N2O4 MolecularWeight: 456.53292

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC#N)OC(C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(C)C[C@@H](C(=O)NCC#N)OC(C1=CC=CC=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C28H28N2O4/c1-19(2)18-25(27(31)30-17-16-29)34-26(22-6-4-3-5-7-22)23-12-8-20(9-13-23)21-10-14-24(15-11-21)28(32)33/h3-15,19,25-26H,17-18H2,1-2H3,(H,30,31)(H,32,33)/t25-,26?/m0/s1