[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxidanylidene-ethyl] (3S)-3-acetamido-3-phenyl-propanoate

Systemtic Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxidanylidene-ethyl] (3S)-3-acetamido-3-phenyl-propanoate Openeye Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxo-ethyl] (3S)-3-acetamido-3-phenyl-propanoate CAS Name: (3S)-3-acetamido-3-phenylpropanoic acid [2-[methyl-[[4-(methylthio)phenyl]methyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (3S)-3-acetamido-3-phenylpropanoate Traditional Name: (3S)-3-acetamido-3-phenyl-propionic acid [2-keto-2-[methyl-[4-(methylthio)benzyl]amino]ethyl] ester Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC(=O)OCC(=O)N(C)CC1=CC=C(C=C1)SC)C2=CC=CC=C2

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O4S/c1-16(25)23-20(18-7-5-4-6-8-18)13-22(27)28-15-21(26)24(2)14-17-9-11-19(29-3)12-10-17/h4-12,20H,13-15H2,1-3H3,(H,23,25)/t20-/m0/s1