25240784 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 11 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 1 1 7 6 11 9 12 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 2.5369 6.8671 3.403 6.001 4.269 4.269 5.135 3.403 6.001 4.8059 5.135 5.135 3.732 4.8059 2 7.404 -0.095 0.405 1.405 -1.095 -1.095 -0.095 0.405 0.405 -0.095 -0.405 1.025 -0.215 -1.405 -1.405 0.215 0.095 6 5 6 7 5 9 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 133 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180623800000000000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3R)-2-amino-3-deuterio-butanedioic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3R)-2-amino-3-deuteriobutanedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3R)-2-amino-3-deuteriobutanedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3R)-2-azanyl-3-deuterio-butanedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3R)-2-amino-3-deuterio-succinic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i1D/t1-,2+/m1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 CKLJMWTZIZZHCS-PJDMKHIJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 134.043784 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H7NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 134.108842 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(C(=O)O)N)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 [H][C@@]([2H])([C@@H](C(=O)O)N)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 101 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 134.043784 9 2 2 0 0 0 0 1 1 1