2-[[(2S)-2-acetamido-3-phenylsulfanyl-propanoyl]-(phenylmethyl)amino]ethyl-dimethyl-azanium

Systemtic Name: 2-[[(2S)-2-acetamido-3-phenylsulfanyl-propanoyl]-(phenylmethyl)amino]ethyl-dimethyl-azanium Openeye Name: 2-[[(2S)-2-acetamido-3-phenylsulfanyl-propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(2S)-2-acetamido-1-oxo-3-(phenylthio)propyl]-(phenylmethyl)amino]ethyl-dimethylammonium IUPAC Name: 2-[[(2S)-2-acetamido-3-phenylsulfanylpropanoyl]-benzylamino]ethyl-dimethylazanium Traditional Name: 2-[[(2S)-2-acetamido-3-(phenylthio)propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium Formula: C22H30N3O2S+ MolecularWeight: 400.5575

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC=CC=C1)C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2

Isomeric SMILES

CC(=O)N[C@H](CSC1=CC=CC=C1)C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2

InChI

InChI=1S/C22H29N3O2S/c1-18(26)23-21(17-28-20-12-8-5-9-13-20)22(27)25(15-14-24(2)3)16-19-10-6-4-7-11-19/h4-13,21H,14-17H2,1-3H3,(H,23,26)/p+1/t21-/m1/s1