58214776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 10 2 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 15 9 16 8 9 6 13 14 7 8 10 9 11 12 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 6 5 7 8 10 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6.8671 2.5369 6.001 3.403 5.135 5.135 4.269 6.001 3.403 5.8711 4.6675 3.8705 4.5981 5.672 7.404 2 -0.095 0.405 1.405 -1.095 -1.095 -0.095 0.405 0.405 -0.095 -0.52 0.8799 0.8799 -1.405 -1.405 0.215 0.095 3 6 10 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 133 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 3 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 0000037180623800000000000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 2-amino-2-deuterio-butanedioic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 2-amino-2-deuteriobutanedioic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 2-amino-2-deuteriobutanedioic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 2-azanyl-2-deuterio-butanedioic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 2-amino-2-deuterio-succinic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/i2D InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 CKLJMWTZIZZHCS-VMNATFBRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 134.043784 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C4H7NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 134.108842 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C(C(C(=O)O)N)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 [2H]C(CC(=O)O)(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 101 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 134.043784 9 1 0 1 0 0 0 1 1 1