22880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 8 18 10 19 8 10 6 9 14 7 8 11 10 12 13 15 16 17 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 6 5 8 7 11 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6.8671 2.5369 6.001 3.403 5.135 5.135 4.269 6.001 4.269 3.403 5.672 4.6675 3.8705 5.672 3.959 3.732 4.579 7.404 2 0 0.5 1.5 -1 -1 0 0.5 0.5 -1.5 0 -0.31 0.9749 0.9749 -1.31 -0.9631 -1.81 -2.0369 0.31 0.19 6 6 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 145 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0623800000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004020802C002000800009008000000000000000000818800000200180000200440000610001000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-(methylamino)butanedioic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-(methylamino)butanedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-(methylamino)butanedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-(methylamino)butanedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-(methylamino)succinic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 HOKKHZGPKSLGJE-GSVOUGTGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -3.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 147.053158 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H9NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 147.12926 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CNC(CC(=O)O)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CN[C@H](CC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 86.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 147.053158 10 1 1 0 0 0 0 0 1 1