71587404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 12 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 4 -1 6 -1 1 1 2 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 20 21 22 22 22 23 23 23 24 24 24 25 25 25 16 24 17 25 18 18 19 19 20 21 12 20 36 13 21 37 14 18 26 15 19 27 16 28 29 17 30 31 32 33 34 35 22 23 38 39 40 41 42 43 44 45 46 47 48 49 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 10 14 18 26 1 1 13 11 15 19 27 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 10.6603 5.4641 7.1962 8.0622 8.9282 6.3301 5.4641 11.5263 2.866 10.6603 3.732 9.7942 4.5981 9.7942 4.5981 10.6603 5.4641 8.9282 5.4641 11.5263 2.866 12.3923 2 11.5263 6.3301 9.7942 4.5981 9.1836 9.5822 3.9875 4.386 11.2708 10.8723 6.0747 5.6762 10.6603 3.732 12.7023 12.9292 12.0823 2.31 1.4631 1.69 11.2163 12.0632 11.8363 6.0201 6.8671 6.6401 -1.75 -1.75 1.25 0.75 2.25 0.75 2.25 -0.25 -0.25 1.25 1.25 0.75 0.75 -0.25 -0.25 -0.75 -0.75 1.25 1.25 0.75 0.75 1.25 1.25 -2.25 -2.25 1.37 1.37 -0.1423 -0.8326 -0.1423 -0.8326 -0.8577 -0.1674 -0.8577 -0.1674 1.87 1.87 0.7131 1.56 1.7869 1.7869 1.56 0.7131 -2.7869 -2.56 -1.7131 -2.7869 -2.56 -1.7131 5 6 12 13 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 167 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800600020000000000000000000000000000000000000000000000000000000001E04100000000828C5C004820802C000080800019018000000000000100000818800000200102000200400000416009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(2S)-2-acetamido-4-methylsulfanyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(2S)-2-acetamido-4-(methylthio)butanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(2<I>S</I>)-2-acetamido-4-methylsulfanylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(2S)-2-acetamido-4-methylsulfanylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(2S)-2-acetamido-4-methylsulfanyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(2S)-2-acetamido-4-(methylthio)butyrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C7H13NO3S.Mg/c2*1-5(9)8-6(7(10)11)3-4-12-2;/h2*6H,3-4H2,1-2H3,(H,8,9)(H,10,11);/q;;+2/p-2/t2*6-;/m00./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RKTIGKJUTHIMNR-UAIGZDOSSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.0926205 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H24MgN2O6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC(CCSC)C(=O)[O-].CC(=O)NC(CCSC)C(=O)[O-].[Mg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N[C@@H](CCSC)C(=O)[O-].CC(=O)N[C@@H](CCSC)C(=O)[O-].[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 189 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 404.0926205 25 2 2 0 0 0 0 0 3 -1