2-cyanoethyl-[(2R)-1-oxidanyl-4-oxidanylidene-4-[(phenylmethyl)amino]butan-2-yl]-(phenylmethyl)azanium

Systemtic Name: 2-cyanoethyl-[(2R)-1-oxidanyl-4-oxidanylidene-4-[(phenylmethyl)amino]butan-2-yl]-(phenylmethyl)azanium Openeye Name: benzyl-[(1R)-3-(benzylamino)-1-(hydroxymethyl)-3-oxo-propyl]-(2-cyanoethyl)ammonium CAS Name: 2-cyanoethyl-[(2R)-1-hydroxy-4-oxo-4-[(phenylmethyl)amino]butan-2-yl]-(phenylmethyl)ammonium IUPAC Name: benzyl-[(2R)-4-(benzylamino)-1-hydroxy-4-oxobutan-2-yl]-(2-cyanoethyl)azanium Traditional Name: benzyl-[(1R)-3-(benzylamino)-3-keto-1-methylol-propyl]-(2-cyanoethyl)ammonium Formula: C21H26N3O2+ MolecularWeight: 352.45004

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC(=O)CC(CO)[NH+](CCC#N)CC2=CC=CC=C2

Isomeric SMILES

C1=CC=C(C=C1)CNC(=O)C[C@H](CO)[NH+](CCC#N)CC2=CC=CC=C2

InChI

InChI=1S/C21H25N3O2/c22-12-7-13-24(16-19-10-5-2-6-11-19)20(17-25)14-21(26)23-15-18-8-3-1-4-9-18/h1-6,8-11,20,25H,7,13-17H2,(H,23,26)/p+1/t20-/m1/s1