2-[[(2S)-2-acetamido-3-(4-fluorophenyl)sulfanyl-propanoyl]-(phenylmethyl)amino]ethyl-dimethyl-azanium

Systemtic Name: 2-[[(2S)-2-acetamido-3-(4-fluorophenyl)sulfanyl-propanoyl]-(phenylmethyl)amino]ethyl-dimethyl-azanium Openeye Name: 2-[[(2S)-2-acetamido-3-(4-fluorophenyl)sulfanyl-propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(2S)-2-acetamido-3-[(4-fluorophenyl)thio]-1-oxopropyl]-(phenylmethyl)amino]ethyl-dimethylammonium IUPAC Name: 2-[[(2S)-2-acetamido-3-(4-fluorophenyl)sulfanylpropanoyl]-benzylamino]ethyl-dimethylazanium Traditional Name: 2-[[(2S)-2-acetamido-3-[(4-fluorophenyl)thio]propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium Formula: C22H29FN3O2S+ MolecularWeight: 418.547963

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28FN3O2S/c1-17(27)24-21(16-29-20-11-9-19(23)10-12-20)22(28)26(14-13-25(2)3)15-18-7-5-4-6-8-18/h4-12,21H,13-16H2,1-3H3,(H,24,27)/p+1/t21-/m1/s1