4-azanyl-2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-oxidanylidene-butanoic acid

Systemtic Name: 4-azanyl-2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-oxidanylidene-butanoic acid Openeye Name: 4-amino-2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxo-butanoic acid CAS Name: 4-amino-2-[[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-oxobutanoic acid IUPAC Name: 4-amino-2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid Traditional Name: 4-amino-2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-keto-butyric acid Formula: C22H25N3O8S MolecularWeight: 491.5142

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CC(=O)N)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NC(CC(=O)N)C(=O)O)OC

InChI

InChI=1S/C22H25N3O8S/c1-32-18-8-7-15(10-19(18)33-2)34(30,31)25-12-14-6-4-3-5-13(14)9-17(25)21(27)24-16(22(28)29)11-20(23)26/h3-8,10,16-17H,9,11-12H2,1-2H3,(H2,23,26)(H,24,27)(H,28,29)/t16?,17-/m0/s1