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

Systemtic Name: 2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-6-fluoranyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C21H23FN2O4 MolecularWeight: 386.416723

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=C(CC2C(=O)O)C=C(C=C3)F)N)C)O

Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=C(CC2C(=O)O)C=C(C=C3)F)N)C)O

InChI

InChI=1S/C21H23FN2O4/c1-11-5-16(25)6-12(2)17(11)9-18(23)20(26)24-10-13-3-4-15(22)7-14(13)8-19(24)21(27)28/h3-7,18-19,25H,8-10,23H2,1-2H3,(H,27,28)/t18-,19?/m0/s1