(3S)-2-[2-cyano-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: (3S)-2-[2-cyano-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-2-[2-cyano-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3S)-2-[2-cyano-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3S)-2-[2-cyano-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-2-[2-cyano-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C22H22N2O4 MolecularWeight: 378.42108

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C#N)C(=O)N2CC3=CC=CC=C3CC2C(=O)O)C)O

Isomeric SMILES

CC1=CC(=CC(=C1CC(C#N)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O)C)O

InChI

InChI=1S/C22H22N2O4/c1-13-7-18(25)8-14(2)19(13)9-17(11-23)21(26)24-12-16-6-4-3-5-15(16)10-20(24)22(27)28/h3-8,17,20,25H,9-10,12H2,1-2H3,(H,27,28)/t17?,20-/m0/s1