70914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 13 13 13 10 23 10 12 24 11 12 7 11 19 8 10 14 9 15 16 12 17 18 13 20 21 22 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 8 10 14 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 2.5369 3.403 2.5369 6.001 4.269 5.135 4.269 4.269 3.403 3.403 6.001 3.403 6.8671 4.269 4.481 4.8796 3.1909 2.7924 5.135 7.1771 7.404 6.5571 2 2.5369 1.06 2.56 -1.94 0.06 -1.94 1.56 1.06 0.06 -0.44 1.56 1.06 -1.44 1.56 1.68 -0.5226 0.1677 0.1426 -0.5477 2.18 1.0231 1.87 2.0969 1.37 -2.56 5 7 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 225 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0623800000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004020802C00200080001901800000000000000000081880000020012008020044000041600900000AC26000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-acetamidopentanedioic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-acetamidopentanedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-acetamidopentanedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-acetamidopentanedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-acetamidoglutaric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RFMMMVDNIPUKGG-YFKPBYRVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 189.063722 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H11NO5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 189.16594 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)NC(CCC(=O)O)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)N[C@@H](CCC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 104 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 189.063722 13 1 1 0 0 0 0 0 1 2