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

Systemtic Name: 2-[[(2S)-2-acetamido-3-(4-propan-2-ylphenyl)sulfanyl-propanoyl]-(phenylmethyl)amino]ethyl-dimethyl-azanium Openeye Name: 2-[[(2S)-2-acetamido-3-(4-isopropylphenyl)sulfanyl-propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(2S)-2-acetamido-1-oxo-3-[(4-propan-2-ylphenyl)thio]propyl]-(phenylmethyl)amino]ethyl-dimethylammonium IUPAC Name: 2-[[(2S)-2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoyl]-benzylamino]ethyl-dimethylazanium Traditional Name: 2-[[(2S)-2-acetamido-3-(p-cumenylthio)propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium Formula: C25H36N3O2S+ MolecularWeight: 442.63724

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H35N3O2S/c1-19(2)22-11-13-23(14-12-22)31-18-24(26-20(3)29)25(30)28(16-15-27(4)5)17-21-9-7-6-8-10-21/h6-14,19,24H,15-18H2,1-5H3,(H,26,29)/p+1/t24-/m1/s1