[3-[[[(2S)-butan-2-yl]-ethanoyl-amino]methyl]phenyl] 4-acetamidobenzenesulfonate

Systemtic Name: [3-[[[(2S)-butan-2-yl]-ethanoyl-amino]methyl]phenyl] 4-acetamidobenzenesulfonate Openeye Name: [3-[[acetyl-[(1S)-1-methylpropyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate CAS Name: 4-acetamidobenzenesulfonic acid [3-[[acetyl-[(2S)-butan-2-yl]amino]methyl]phenyl] ester IUPAC Name: [3-[[acetyl-[(2S)-butan-2-yl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate Traditional Name: 4-acetamidobenzenesulfonic acid [3-[[acetyl-[(1S)-1-methylpropyl]amino]methyl]phenyl] ester Formula: C21H26N2O5S MolecularWeight: 418.50654

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC[C@H](C)N(CC1=CC(=CC=C1)OS(=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)14-18-7-6-8-20(13-18)28-29(26,27)21-11-9-19(10-12-21)22-16(3)24/h6-13,15H,5,14H2,1-4H3,(H,22,24)/t15-/m0/s1