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

Systemtic Name: (3S)-2-[2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C21H24N2O4 MolecularWeight: 368.42626

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O4/c1-12-7-16(24)8-13(2)17(12)10-18(22)20(25)23-11-15-6-4-3-5-14(15)9-19(23)21(26)27/h3-8,18-19,24H,9-11,22H2,1-2H3,(H,26,27)/t18?,19-/m0/s1