70689325 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 19 12 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 -1 7 -1 9 -1 3 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 31 17 17 18 19 19 20 20 13 27 28 14 29 30 15 17 21 16 19 22 18 23 24 20 25 26 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 11 15 17 21 1 1 14 12 16 19 22 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 5.7331 1.1162 0.5369 4.8671 4.001 1.403 1.898 3.4965 1.1162 1.6755 3.135 4.3069 3.135 3.3069 2.269 2.873 4.001 1.403 2.873 1.898 3.672 3.6367 2.6675 1.8705 3.4774 2.873 2.5981 3.672 4.6169 4.6169 0 1.81 5.9928 1.81 1.31 2.81 0.31 5.3693 4.81 6.9928 8.5912 0.31 6.4928 1.31 6.4928 1.81 7.3938 1.81 1.31 5.5918 7.6163 1 5.9678 2.2849 2.2849 7.5317 8.0138 0 0 7.0297 5.9559 1.5 5 6 13 14 11 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 249 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0733C00004020000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 magnesium;potassium;(2S)-2-aminobutanedioate;(2S)-2-amino-4-hydroxy-4-oxo-butanoate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 magnesium;potassium;(2S)-2-aminobutanedioate;(2S)-2-amino-4-hydroxy-4-oxobutanoate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 magnesium;potassium;(2S)-2-aminobutanedioate;(2S)-2-amino-4-hydroxy-4-oxobutanoate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 magnesium;potassium;(2S)-2-azanylbutanedioate;(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 magnesium;potassium;(2S)-2-amino-4-hydroxy-4-keto-butyrate;(2S)-2-aminosuccinate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/2C4H7NO4.K.Mg/c2*5-2(4(8)9)1-3(6)7;;/h2*2H,1,5H2,(H,6,7)(H,8,9);;/q;;+1;+2/p-3/t2*2-;;/m00../s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 YTMMNVKFROGRME-NVKWYWNSSA-K Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 326.000289 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C8H11KMgN2O8 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 326.58484 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)[O-].[Mg+2].[K+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C([C@@H](C(=O)[O-])N)C(=O)O.C([C@@H](C(=O)[O-])N)C(=O)[O-].[Mg+2].[K+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 210 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 326.000289 20 2 2 0 0 0 0 0 4 1