[3-[[[(2S)-butan-2-yl]-(4-methylphenyl)carbonyl-amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[[(2S)-butan-2-yl]-(4-methylphenyl)carbonyl-amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[(4-methylbenzoyl)-[(1S)-1-methylpropyl]amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[(2S)-butan-2-yl]-[(4-methylphenyl)-oxomethyl]amino]methyl]phenyl] ester IUPAC Name: [3-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[[(1S)-1-methylpropyl]-p-toluoyl-amino]methyl]phenyl] ester Formula: C21H27NO4S MolecularWeight: 389.50838

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)C(=O)C2=CC=C(C=C2)C

Isomeric SMILES

CC[C@H](C)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)C(=O)C2=CC=C(C=C2)C

InChI

InChI=1S/C21H27NO4S/c1-5-17(4)22(21(23)19-12-10-16(3)11-13-19)15-18-8-7-9-20(14-18)26-27(24,25)6-2/h7-14,17H,5-6,15H2,1-4H3/t17-/m0/s1