(2S)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]carbonylamino]butanoate

Systemtic Name: (2S)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]carbonylamino]butanoate Openeye Name: (2S)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]amino]butanoate CAS Name: (2S)-4-(methylthio)-2-[[oxo-[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]methyl]amino]butanoate IUPAC Name: (2S)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]amino]butanoate Traditional Name: (2S)-4-(methylthio)-2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carbonyl]amino]butyrate Formula: C15H20N2O3S MolecularWeight: 308.3959

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)[O-])NC(=O)C1CC2=CC=CC=C2C[NH2+]1

Isomeric SMILES

CSCC[C@@H](C(=O)[O-])NC(=O)[C@@H]1CC2=CC=CC=C2C[NH2+]1

InChI

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