2-azanyl-3-sulfanyl-propanoic acid; 3-(3,4-dimethoxyphenyl)-3-(3-oxidanylidene-1H-isoindol-2-yl)propanamide

Systemtic Name: 2-azanyl-3-sulfanyl-propanoic acid; 3-(3,4-dimethoxyphenyl)-3-(3-oxidanylidene-1H-isoindol-2-yl)propanamide Openeye Name: 2-amino-3-sulfanyl-propanoic acid; 3-(3,4-dimethoxyphenyl)-3-(1-oxoisoindolin-2-yl)propanamide CAS Name: 2-amino-3-mercaptopropanoic acid; 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide IUPAC Name: 2-amino-3-sulfanylpropanoic acid; 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide Traditional Name: 2-amino-3-mercapto-propionic acid; 3-(3,4-dimethoxyphenyl)-3-(1-ketoisoindolin-2-yl)propionamide Formula: C22H27N3O6S MolecularWeight: 461.53128

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(CC(=O)N)N2CC3=CC=CC=C3C2=O)OC.C(C(C(=O)O)N)S

Isomeric SMILES

COC1=C(C=C(C=C1)C(CC(=O)N)N2CC3=CC=CC=C3C2=O)OC.C(C(C(=O)O)N)S

InChI

InChI=1S/C19H20N2O4.C3H7NO2S/c1-24-16-8-7-12(9-17(16)25-2)15(10-18(20)22)21-11-13-5-3-4-6-14(13)19(21)23;4-2(1-7)3(5)6/h3-9,15H,10-11H2,1-2H3,(H2,20,22);2,7H,1,4H2,(H,5,6)