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

Systemtic Name: 2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)sulfanyl-propanoyl]-(phenylmethyl)amino]ethyl-dimethyl-azanium Openeye Name: 2-[[(2S)-2-acetamido-3-(4-benzyloxyphenyl)sulfanyl-propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(2S)-2-acetamido-1-oxo-3-[(4-phenylmethoxyphenyl)thio]propyl]-(phenylmethyl)amino]ethyl-dimethylammonium IUPAC Name: 2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)sulfanylpropanoyl]-benzylamino]ethyl-dimethylazanium Traditional Name: 2-[[(2S)-2-acetamido-3-[(4-benzoxyphenyl)thio]propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium Formula: C29H36N3O3S+ MolecularWeight: 506.67944

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N(CC[NH+](C)C)CC3=CC=CC=C3

Isomeric SMILES

CC(=O)N[C@H](CSC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)N(CC[NH+](C)C)CC3=CC=CC=C3

InChI

InChI=1S/C29H35N3O3S/c1-23(33)30-28(29(34)32(19-18-31(2)3)20-24-10-6-4-7-11-24)22-36-27-16-14-26(15-17-27)35-21-25-12-8-5-9-13-25/h4-17,28H,18-22H2,1-3H3,(H,30,33)/p+1/t28-/m1/s1