(3S)-2-[2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-7-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: (3S)-2-[2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-7-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-7-(3-thienyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-7-(3-thiophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-7-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-2-[2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-7-(3-thienyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C25H26N2O4S MolecularWeight: 450.54994

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=C(CC2C(=O)O)C=CC(=C3)C4=CSC=C4)N)C)O

Isomeric SMILES

CC1=CC(=CC(=C1CC(C(=O)N2CC3=C(C[C@H]2C(=O)O)C=CC(=C3)C4=CSC=C4)N)C)O

InChI

InChI=1S/C25H26N2O4S/c1-14-7-20(28)8-15(2)21(14)11-22(26)24(29)27-12-19-9-16(18-5-6-32-13-18)3-4-17(19)10-23(27)25(30)31/h3-9,13,22-23,28H,10-12,26H2,1-2H3,(H,30,31)/t22?,23-/m0/s1