60145875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 20 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 2 2 -1 3 -1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 2 3 9 10 9 10 7 14 15 8 9 11 10 12 13 7 7 1 1 2 2 1 1 1 1 1 1 1 1 1 7 6 8 9 11 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2 2.7818 2 4.3802 2.5593 5.1906 4.1906 3.7568 3.7568 2.7818 4.5205 4.3612 3.7568 5.5006 5.5006 -0.7078 -1.3313 0.2922 -1.8906 1.8906 -0.2078 -0.2078 0.6932 -1.1088 0.9157 -0.7328 0.8311 1.3132 0.3291 -0.7447 6 7 6 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 137 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037180623800000008000000000000000000000000000000000000000480000000000000001E00100000000828C180040008004000000800009008000000000000000000818000000200180000000000000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;(2S)-2-aminobutanedioate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;(2S)-2-aminobutanedioate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;(2S)-2-aminobutanedioate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;(2S)-2-azanylbutanedioate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;(2S)-2-aminosuccinate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-2/t2-;/m0./s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 OPSXJNAGCGVGOG-DKWTVANSSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 170.984449 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C4H5CaNO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 171.1648 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(C(=O)[O-])N)C(=O)[O-].[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C([C@@H](C(=O)[O-])N)C(=O)[O-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 106 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 170.984449 10 1 1 0 0 0 0 0 2 7