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

Systemtic Name: [4-[[[(2S)-butan-2-yl]-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [4-[[[(1S)-1-methylpropyl]-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [4-[[[(2S)-butan-2-yl]-(1-oxo-3-phenylpropyl)amino]methyl]phenyl] ester IUPAC Name: [4-[[[(2S)-butan-2-yl]-(3-phenylpropanoyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [4-[[hydrocinnamoyl-[(1S)-1-methylpropyl]amino]methyl]phenyl] ester Formula: C22H29NO4S MolecularWeight: 403.53496

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC=C(C=C1)OS(=O)(=O)CC)C(=O)CCC2=CC=CC=C2

Isomeric SMILES

CC[C@H](C)N(CC1=CC=C(C=C1)OS(=O)(=O)CC)C(=O)CCC2=CC=CC=C2

InChI

InChI=1S/C22H29NO4S/c1-4-18(3)23(22(24)16-13-19-9-7-6-8-10-19)17-20-11-14-21(15-12-20)27-28(25,26)5-2/h6-12,14-15,18H,4-5,13,16-17H2,1-3H3/t18-/m0/s1