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

Systemtic Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(methylthio)butyric acid Formula: C23H28N2O7S2 MolecularWeight: 508.60762

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(CCSC)C(=O)O)OC

Isomeric SMILES

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

InChI

InChI=1S/C23H28N2O7S2/c1-31-20-9-8-17(13-21(20)32-2)34(29,30)25-14-16-7-5-4-6-15(16)12-19(25)22(26)24-18(23(27)28)10-11-33-3/h4-9,13,18-19H,10-12,14H2,1-3H3,(H,24,26)(H,27,28)/t18?,19-/m0/s1