[2-[[[(2S)-butan-2-yl]-ethanoyl-amino]methyl]phenyl] 4-acetamidobenzenesulfonate

Systemtic Name: [2-[[[(2S)-butan-2-yl]-ethanoyl-amino]methyl]phenyl] 4-acetamidobenzenesulfonate Openeye Name: [2-[[acetyl-[(1S)-1-methylpropyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate CAS Name: 4-acetamidobenzenesulfonic acid [2-[[acetyl-[(2S)-butan-2-yl]amino]methyl]phenyl] ester IUPAC Name: [2-[[acetyl-[(2S)-butan-2-yl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate Traditional Name: 4-acetamidobenzenesulfonic acid [2-[[acetyl-[(1S)-1-methylpropyl]amino]methyl]phenyl] ester Formula: C21H26N2O5S MolecularWeight: 418.50654

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC=CC=C1OS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C(=O)C

Isomeric SMILES

CC[C@H](C)N(CC1=CC=CC=C1OS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C(=O)C

InChI

InChI=1S/C21H26N2O5S/c1-5-15(2)23(17(4)25)14-18-8-6-7-9-21(18)28-29(26,27)20-12-10-19(11-13-20)22-16(3)24/h6-13,15H,5,14H2,1-4H3,(H,22,24)/t15-/m0/s1