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

Systemtic Name: 2-[[(2S)-2-acetamido-3-(3-bromophenyl)sulfanyl-propanoyl]-(phenylmethyl)amino]ethyl-dimethyl-azanium Openeye Name: 2-[[(2S)-2-acetamido-3-(3-bromophenyl)sulfanyl-propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(2S)-2-acetamido-3-[(3-bromophenyl)thio]-1-oxopropyl]-(phenylmethyl)amino]ethyl-dimethylammonium IUPAC Name: 2-[[(2S)-2-acetamido-3-(3-bromophenyl)sulfanylpropanoyl]-benzylamino]ethyl-dimethylazanium Traditional Name: 2-[[(2S)-2-acetamido-3-[(3-bromophenyl)thio]propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium Formula: C22H29BrN3O2S+ MolecularWeight: 479.45356

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28BrN3O2S/c1-17(27)24-21(16-29-20-11-7-10-19(23)14-20)22(28)26(13-12-25(2)3)15-18-8-5-4-6-9-18/h4-11,14,21H,12-13,15-16H2,1-3H3,(H,24,27)/p+1/t21-/m1/s1