methyl (2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(phenylmethylsulfanyl)propanoate

Systemtic Name: methyl (2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(phenylmethylsulfanyl)propanoate Openeye Name: methyl (2R)-3-benzylsulfanyl-2-(5-isoquinolylsulfonylamino)propanoate CAS Name: (2R)-2-(5-isoquinolinylsulfonylamino)-3-(phenylmethylthio)propanoic acid methyl ester IUPAC Name: methyl (2R)-3-benzylsulfanyl-2-(isoquinolin-5-ylsulfonylamino)propanoate Traditional Name: (2R)-3-(benzylthio)-2-(5-isoquinolylsulfonylamino)propionic acid methyl ester Formula: C20H20N2O4S2 MolecularWeight: 416.5138

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CSCC1=CC=CC=C1)NS(=O)(=O)C2=CC=CC3=C2C=CN=C3

Isomeric SMILES

COC(=O)[C@H](CSCC1=CC=CC=C1)NS(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C20H20N2O4S2/c1-26-20(23)18(14-27-13-15-6-3-2-4-7-15)22-28(24,25)19-9-5-8-16-12-21-11-10-17(16)19/h2-12,18,22H,13-14H2,1H3/t18-/m0/s1