2-[[(2R)-2-acetamido-3-(4-phenoxyphenyl)sulfanyl-propanoyl]amino]ethyl-dimethyl-azanium

Systemtic Name: 2-[[(2R)-2-acetamido-3-(4-phenoxyphenyl)sulfanyl-propanoyl]amino]ethyl-dimethyl-azanium Openeye Name: 2-[[(2R)-2-acetamido-3-(4-phenoxyphenyl)sulfanyl-propanoyl]amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(2R)-2-acetamido-1-oxo-3-[(4-phenoxyphenyl)thio]propyl]amino]ethyl-dimethylammonium IUPAC Name: 2-[[(2R)-2-acetamido-3-(4-phenoxyphenyl)sulfanylpropanoyl]amino]ethyl-dimethylazanium Traditional Name: 2-[[(2R)-2-acetamido-3-[(4-phenoxyphenyl)thio]propanoyl]amino]ethyl-dimethyl-ammonium Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)NCC[NH+](C)C

Isomeric SMILES

CC(=O)N[C@@H](CSC1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)NCC[NH+](C)C

InChI

InChI=1S/C21H27N3O3S/c1-16(25)23-20(21(26)22-13-14-24(2)3)15-28-19-11-9-18(10-12-19)27-17-7-5-4-6-8-17/h4-12,20H,13-15H2,1-3H3,(H,22,26)(H,23,25)/p+1/t20-/m0/s1