(3S)-2-[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: (3S)-2-[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-2-[(2S)-2-amino-4-methylsulfanyl-butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: (3S)-2-[(2S)-2-amino-4-(methylthio)-1-oxobutyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: (3S)-2-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-2-[(2S)-2-amino-4-(methylthio)butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C15H20N2O3S MolecularWeight: 308.3959

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)N1CC2=CC=CC=C2CC1C(=O)O)N

Isomeric SMILES

CSCC[C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)N

InChI

InChI=1S/C15H20N2O3S/c1-21-7-6-12(16)14(18)17-9-11-5-3-2-4-10(11)8-13(17)15(19)20/h2-5,12-13H,6-9,16H2,1H3,(H,19,20)/t12-,13-/m0/s1