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

Systemtic Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-oxidanyl-propanoic acid Openeye Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxy-propanoic acid CAS Name: 2-[[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-3-hydroxypropanoic acid IUPAC Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxypropanoic acid Traditional Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-hydroxy-propionic acid Formula: C21H24N2O8S MolecularWeight: 464.48886

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O8S/c1-30-18-8-7-15(10-19(18)31-2)32(28,29)23-11-14-6-4-3-5-13(14)9-17(23)20(25)22-16(12-24)21(26)27/h3-8,10,16-17,24H,9,11-12H2,1-2H3,(H,22,25)(H,26,27)/t16?,17-/m0/s1