(3S)-2-[[(2S)-3-methyl-1-oxidanidyl-1-oxidanylidene-butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: (3S)-2-[[(2S)-3-methyl-1-oxidanidyl-1-oxidanylidene-butan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: (3S)-2-[[(1S)-1-carboxylato-2-methyl-propyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-[[[(2S)-3-methyl-1-oxido-1-oxobutan-2-yl]amino]-oxomethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate IUPAC Name: (3S)-2-[[(2S)-3-methyl-1-oxido-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-[[(1S)-1-carboxylato-2-methyl-propyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Formula: C16H18N2O5-2 MolecularWeight: 318.32452

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)[O-])NC(=O)N1CC2=CC=CC=C2CC1C(=O)[O-]

Isomeric SMILES

CC(C)[C@@H](C(=O)[O-])NC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)[O-]

InChI

InChI=1S/C16H20N2O5/c1-9(2)13(15(21)22)17-16(23)18-8-11-6-4-3-5-10(11)7-12(18)14(19)20/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,23)(H,19,20)(H,21,22)/p-2/t12-,13-/m0/s1