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

Systemtic Name: 2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)sulfanyl-propanoyl]amino]ethyl-dimethyl-azanium Openeye Name: 2-[[(2S)-2-acetamido-3-(4-benzyloxyphenyl)sulfanyl-propanoyl]amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(2S)-2-acetamido-1-oxo-3-[(4-phenylmethoxyphenyl)thio]propyl]amino]ethyl-dimethylammonium IUPAC Name: 2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)sulfanylpropanoyl]amino]ethyl-dimethylazanium Traditional Name: 2-[[(2S)-2-acetamido-3-[(4-benzoxyphenyl)thio]propanoyl]amino]ethyl-dimethyl-ammonium Formula: C22H30N3O3S+ MolecularWeight: 416.5569

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)NCC[NH+](C)C

Isomeric SMILES

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

InChI

InChI=1S/C22H29N3O3S/c1-17(26)24-21(22(27)23-13-14-25(2)3)16-29-20-11-9-19(10-12-20)28-15-18-7-5-4-6-8-18/h4-12,21H,13-16H2,1-3H3,(H,23,27)(H,24,26)/p+1/t21-/m1/s1