71309723 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 32 33 30 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 1 1 72 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 16 30 17 31 18 32 19 33 16 17 18 19 12 26 27 13 28 29 14 18 20 15 19 21 16 22 23 17 24 25 6 6 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 10 14 18 20 1 1 13 11 15 19 21 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 32 33 7.7331 8.5991 6.8671 12.9292 2.5369 9.4651 6.001 12.0632 3.403 11.1972 4.269 11.1972 4.269 10.3312 5.135 9.4651 6.001 12.0632 3.403 10.6603 4.8059 10.7297 9.9326 5.5335 4.7365 11.7341 10.6603 3.732 4.8059 8.5991 6.8671 13.4662 2 -0.095 0.405 0.405 -0.095 -0.095 -1.095 -1.095 1.405 1.405 -1.095 -1.095 -0.095 -0.095 0.405 0.405 -0.095 -0.095 0.405 0.405 -0.405 -0.405 0.8799 0.8799 0.8799 0.8799 -1.405 -1.405 -1.405 -1.405 1.025 1.025 0.215 0.215 5 6 12 13 10 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 303 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733C00000000020000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-aminobutanedioic acid;zinc-72 IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-aminobutanedioic acid;zinc-72 IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-aminobutanedioic acid;zinc-72 IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-aminobutanedioic acid;zinc-72 IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanylbutanedioic acid;zinc-72 IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-aminosuccinic acid;zinc-72 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C4H7NO4.Zn/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/t2*2-;/m00./s1/i;;1+7 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JDRWONLFZCDJKL-NWPUYAGZSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.00186 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H14N2O8Zn Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.13 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)O)N)C(=O)O.C(C(C(=O)O)N)C(=O)O.[Zn] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O.[72Zn] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 201 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.00186 19 2 2 0 0 0 0 1 3 -1