71310325 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 6 13 7 13 8 13 9 13 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 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6.3301 2.866 5.4641 2 4.0981 4.5981 3.732 5.4641 2.866 4.7585 4.042 3.422 4.4081 3.4781 6.8671 2.3291 0.405 -1.595 1.905 -0.095 1.271 0.405 -0.095 0.905 -0.595 1.0039 -0.6319 0.4419 1.808 1.271 0.715 -1.905 6 6 5 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 133 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180623800000000000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino(1,2,3,4-13C4)butanedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino(1,2,3,4-13C4)butanedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino(1,2,3,4-<SUP>13</SUP>C<SUB>4</SUB>)butanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino(1,2,3,4-13C4)butanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl(1,2,3,4-13C4)butanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-aminosuccinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1/i1+1,2+1,3+1,4+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CKLJMWTZIZZHCS-UVYXLFMMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 137.05092705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H7NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 137.07 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)O)N)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [13CH2]([13C@@H]([13C](=O)O)N)[13C](=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 137.05092705 9 1 1 0 0 0 0 4 1 -1