71311552 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 19 19 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 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 1 1 2 1 3 2 4 -1 5 -1 14 -1 15 -1 3 3 4 5 6 6 7 7 8 9 10 11 12 12 13 13 14 15 16 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 4 5 33 35 32 60 34 61 32 33 34 35 38 62 39 63 36 37 36 37 38 39 24 52 53 25 54 55 28 56 57 29 58 59 26 32 40 27 34 41 33 42 43 35 44 45 30 36 46 31 37 47 38 48 49 39 50 51 7 7 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 2 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 24 20 26 32 40 1 1 25 21 27 34 41 1 1 28 22 30 36 46 1 1 29 23 31 37 47 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 8.5996 8.5996 5.7331 6.5991 4.8671 10.9292 0.5369 10.0632 7.4651 1.403 4.001 3.4035 3.4035 7.7336 7.7336 6.8676 6.8676 4.2695 4.2695 9.1972 2.269 6.0016 6.0016 9.1972 2.269 8.3312 3.135 6.0016 6.0016 5.1355 5.1355 10.0632 7.4651 1.403 4.001 6.8676 6.8676 4.2695 4.2695 9.7341 2.8059 8.7297 7.9326 3.5335 2.7365 6.5385 6.5385 5.5341 4.737 5.5341 4.737 9.7341 8.6602 2.8059 1.732 5.4646 6.5385 5.4646 6.5385 11.4662 0 2.8665 2.8665 1.81 6.62 10.93 11.43 11.43 10.93 10.93 12.43 9.93 12.43 9.93 1.81 6.62 1.31 6.12 2.81 7.62 0.31 5.12 9.93 9.93 0.31 5.12 10.93 10.93 11.43 11.43 1.31 6.12 1.81 6.62 11.43 10.93 11.43 10.93 1.81 6.62 1.31 6.12 10.62 10.62 11.9049 11.9049 11.9049 11.9049 1 5.81 2.2849 2.2849 7.095 7.095 9.62 9.62 9.62 9.62 0 0 4.81 4.81 11.24 11.24 1.5 6.31 5 6 5 5 24 25 28 29 20 21 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BBE00006020000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;dipotassium;(2S)-2-amino-4-hydroxy-4-oxo-butanoate;(3S)-3-amino-4-hydroxy-4-oxo-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;dipotassium;(2S)-2-amino-4-hydroxy-4-oxobutanoate;(3S)-3-amino-4-hydroxy-4-oxobutanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;dipotassium;(2<I>S</I>)-2-amino-4-hydroxy-4-oxobutanoate;(3<I>S</I>)-3-amino-4-hydroxy-4-oxobutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;dipotassium;(2S)-2-amino-4-hydroxy-4-oxobutanoate;(3S)-3-amino-4-hydroxy-4-oxobutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;dipotassium;(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoate;(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;dipotassium;(2S)-2-amino-4-hydroxy-4-keto-butyrate;(3S)-3-amino-4-hydroxy-4-keto-butyrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/4C4H7NO4.2K.Mg/c4*5-2(4(8)9)1-3(6)7;;;/h4*2H,1,5H2,(H,6,7)(H,8,9);;;/q;;;;2*+1;+2/p-4/t4*2-;;;/m0000.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LVBRFZFUCKKGDJ-HJWRJIQTSA-J Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 630.0311853 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H24K2MgN4O16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 630.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)O)N)C(=O)[O-].C(C(C(=O)O)N)C(=O)[O-].[Mg+2].[K+].[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@@H](C(=O)[O-])N)C(=O)O.C([C@@H](C(=O)[O-])N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)[O-].C([C@@H](C(=O)O)N)C(=O)[O-].[Mg+2].[K+].[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 414 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 630.0311853 39 4 4 0 0 0 0 0 7 -1