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

Systemtic Name: 2-[[(2S)-2-acetamido-3-(3-chloranyl-4-methyl-phenyl)sulfanyl-propanoyl]-(phenylmethyl)amino]ethyl-dimethyl-azanium Openeye Name: 2-[[(2S)-2-acetamido-3-(3-chloro-4-methyl-phenyl)sulfanyl-propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(2S)-2-acetamido-3-[(3-chloro-4-methylphenyl)thio]-1-oxopropyl]-(phenylmethyl)amino]ethyl-dimethylammonium IUPAC Name: 2-[[(2S)-2-acetamido-3-(3-chloro-4-methylphenyl)sulfanylpropanoyl]-benzylamino]ethyl-dimethylazanium Traditional Name: 2-[[(2S)-2-acetamido-3-[(3-chloro-4-methyl-phenyl)thio]propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium Formula: C23H31ClN3O2S+ MolecularWeight: 449.02914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H30ClN3O2S/c1-17-10-11-20(14-21(17)24)30-16-22(25-18(2)28)23(29)27(13-12-26(3)4)15-19-8-6-5-7-9-19/h5-11,14,22H,12-13,15-16H2,1-4H3,(H,25,28)/p+1/t22-/m1/s1