[3-[[[(2S)-butan-2-yl]-(2-phenylsulfanylethanoyl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[[(2S)-butan-2-yl]-(2-phenylsulfanylethanoyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[[(1S)-1-methylpropyl]-(2-phenylsulfanylacetyl)amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[(2S)-butan-2-yl]-[1-oxo-2-(phenylthio)ethyl]amino]methyl]phenyl] ester IUPAC Name: [3-[[[(2S)-butan-2-yl]-(2-phenylsulfanylacetyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[[(1S)-1-methylpropyl]-[2-(phenylthio)acetyl]amino]methyl]phenyl] ester Formula: C21H27NO4S2 MolecularWeight: 421.57338

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)C(=O)CSC2=CC=CC=C2

Isomeric SMILES

CC[C@H](C)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)C(=O)CSC2=CC=CC=C2

InChI

InChI=1S/C21H27NO4S2/c1-4-17(3)22(21(23)16-27-20-12-7-6-8-13-20)15-18-10-9-11-19(14-18)26-28(24,25)5-2/h6-14,17H,4-5,15-16H2,1-3H3/t17-/m0/s1