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

Systemtic Name: 2-[[(3S)-2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-3-sulfanyl-propanoic acid Openeye Name: 2-[[(3S)-2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-sulfanyl-propanoic acid CAS Name: 2-[[[(3S)-2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-3-mercaptopropanoic acid IUPAC Name: 2-[[(3S)-2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-sulfanylpropanoic acid Traditional Name: 2-[[(3S)-2-(3,4-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-mercapto-propionic acid Formula: C21H24N2O5S2 MolecularWeight: 448.55566

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CS)C(=O)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NC(CS)C(=O)O)C

InChI

InChI=1S/C21H24N2O5S2/c1-13-7-8-17(9-14(13)2)30(27,28)23-11-16-6-4-3-5-15(16)10-19(23)20(24)22-18(12-29)21(25)26/h3-9,18-19,29H,10-12H2,1-2H3,(H,22,24)(H,25,26)/t18?,19-/m0/s1