2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 2-[[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(3-pyridyl)propionic acid Formula: C26H27N3O7S MolecularWeight: 525.57348

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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(CC4=CN=CC=C4)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NC(CC4=CN=CC=C4)C(=O)O)OC

InChI

InChI=1S/C26H27N3O7S/c1-35-23-10-9-20(14-24(23)36-2)37(33,34)29-16-19-8-4-3-7-18(19)13-22(29)25(30)28-21(26(31)32)12-17-6-5-11-27-15-17/h3-11,14-15,21-22H,12-13,16H2,1-2H3,(H,28,30)(H,31,32)/t21?,22-/m0/s1