(2R)-4-(4-tert-butylphenyl)-4-oxidanylidene-2-[(phenylmethyl)azaniumyl]butanoate

Systemtic Name: (2R)-4-(4-tert-butylphenyl)-4-oxidanylidene-2-[(phenylmethyl)azaniumyl]butanoate Openeye Name: (2R)-2-(benzylammonio)-4-(4-tert-butylphenyl)-4-oxo-butanoate CAS Name: (2R)-4-(4-tert-butylphenyl)-4-oxo-2-[(phenylmethyl)ammonio]butanoate IUPAC Name: (2R)-2-(benzylazaniumyl)-4-(4-tert-butylphenyl)-4-oxobutanoate Traditional Name: (2R)-2-(benzylammonio)-4-(4-tert-butylphenyl)-4-keto-butyrate Formula: C21H25NO3 MolecularWeight: 339.4281

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)CC(C(=O)[O-])[NH2+]CC2=CC=CC=C2

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)C[C@H](C(=O)[O-])[NH2+]CC2=CC=CC=C2

InChI

InChI=1S/C21H25NO3/c1-21(2,3)17-11-9-16(10-12-17)19(23)13-18(20(24)25)22-14-15-7-5-4-6-8-15/h4-12,18,22H,13-14H2,1-3H3,(H,24,25)/t18-/m1/s1