70699480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 8 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 1 3 -1 5 -1 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 18 19 9 16 17 10 11 13 12 14 15 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 9 8 10 11 13 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6.0622 0 5.1962 4.3301 0.866 1.732 3.0311 3.4641 3.4641 2.5981 4.3301 1.732 4.001 2.9966 2.1996 2.9272 4.001 3.568 2.4942 1.81 1.31 1.31 2.81 1.81 0.31 4.81 0.31 1.31 1.81 1.81 1.31 1 2.2849 2.2849 0 0 5.12 5.12 5 9 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 122 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180623800006000000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004000000800009008000000000000000000818000000200180000000000000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dipotassium;(2S)-2-aminobutanedioate;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dipotassium;(2S)-2-aminobutanedioate;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dipotassium;(2<I>S</I>)-2-aminobutanedioate;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dipotassium;(2S)-2-aminobutanedioate;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dipotassium;(2S)-2-azanylbutanedioate;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dipotassium;(2S)-2-aminosuccinate;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H7NO4.2K.H2O/c5-2(4(8)9)1-3(6)7;;;/h2H,1,5H2,(H,6,7)(H,8,9);;;1H2/q;2*+1;/p-2/t2-;;;/m0.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QRVDBKGSTJXOEQ-SQGDDOFFSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.95983529 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H7K2NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 227.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)[O-])N)C(=O)[O-].O.[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-].O.[K+].[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 226.95983529 12 1 1 0 0 0 0 0 4 -1