23032325 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -1 3 -1 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 17 18 19 20 8 15 16 9 10 12 11 13 14 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 10 12 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6.538 5.672 3.9399 3.0739 4.8059 0.5369 3.9399 4.8059 4.8059 5.672 3.9399 4.8059 5.018 5.4165 3.403 3.9399 5.3429 4.269 1.0739 0 5 6.5 2.5 4 0 3 5.5 5 4 5.5 3.5 5.62 3.4174 4.1077 5.19 6.12 0.31 0.31 3.31 3.31 3 8 7 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 122 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623800000000000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004000000800009008000000000000000000818000000200180000000000000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminobutanedioate;dihydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminobutanedioate;dihydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminobutanedioate;dihydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminobutanedioate;dihydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanylbutanedioate;dihydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminosuccinate;dihydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H7NO4.2H2O/c5-2(4(8)9)1-3(6)7;;/h2H,1,5H2,(H,6,7)(H,8,9);2*1H2/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PSWLPHOVWKICMN-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 167.04298701 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H9NO6-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 167.12 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)[O-])N)C(=O)[O-].O.O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)[O-])N)C(=O)[O-].O.O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 167.04298701 11 1 0 1 0 0 0 0 3 -1