44151639 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 11 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 -1 4 -1 6 -1 8 -1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 11 12 21 13 15 19 14 16 20 17 22 23 18 24 25 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 10 13 15 19 3 1 12 10 14 16 20 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 2 8.0622 7.1962 2.866 3.732 7.1962 8.0622 3.732 2.866 5.4641 6.3301 4.5981 6.3301 4.5981 7.1962 3.732 7.1962 3.732 5.7932 4.5981 5.4641 5.7196 6.1181 4.8101 5.2087 1 0.5 2 0.5 2 -2 -0.5 -2 -0.5 1 0.5 0.5 -0.5 -0.5 1 1 -1 -1 0.19 1.12 1.62 -0.3923 -1.0826 -1.0826 -0.3923 3 5 11 12 13 10 -3 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 284 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180723C20000000000000000000000000000000000000000000000000000000000000001E00100000000828C18004000802C000000800009008000000000000000000818800000200180000200400000610009000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[(1<I>S</I>)-1,2-dicarboxylatoethyl]amino]butanedioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[(1S)-1,2-dicarboxylatoethyl]amino]butanedioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[(2S)-1,4-bis(oxidanidyl)-1,4-bis(oxidanylidene)butan-2-yl]amino]butanedioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[(1S)-1,2-dicarboxylatoethyl]amino]succinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H11NO8.Na/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13;/h3-4,9H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17);/q;+1/p-4/t3-,4?;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SGCNRYGGTNQJOV-ZRCOPKFRSA-J Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.00693546 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H7NNaO8-3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.13 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)[O-])NC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@@H](C(=O)[O-])NC(CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 173 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.00693546 18 2 1 1 0 0 0 0 2 -1