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

Systemtic Name: 2-[[(2S)-2-acetamido-3-(4-methylphenyl)sulfanyl-propanoyl]-(phenylmethyl)amino]ethyl-dimethyl-azanium Openeye Name: 2-[[(2S)-2-acetamido-3-(p-tolylsulfanyl)propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(2S)-2-acetamido-3-[(4-methylphenyl)thio]-1-oxopropyl]-(phenylmethyl)amino]ethyl-dimethylammonium IUPAC Name: 2-[[(2S)-2-acetamido-3-(4-methylphenyl)sulfanylpropanoyl]-benzylamino]ethyl-dimethylazanium Traditional Name: 2-[[(2S)-2-acetamido-3-(p-tolylthio)propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium Formula: C23H32N3O2S+ MolecularWeight: 414.58408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)NC(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SC[C@H](C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)NC(=O)C

InChI

InChI=1S/C23H31N3O2S/c1-18-10-12-21(13-11-18)29-17-22(24-19(2)27)23(28)26(15-14-25(3)4)16-20-8-6-5-7-9-20/h5-13,22H,14-17H2,1-4H3,(H,24,27)/p+1/t22-/m1/s1