160556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 37 17 18 38 18 19 39 19 11 12 29 15 35 36 10 11 20 21 13 22 23 24 25 14 17 26 15 27 28 16 30 31 18 32 19 33 34 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 7 14 17 26 1 1 15 8 13 18 32 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 2.5369 3.403 11.1972 10.3312 2.5369 4.269 5.135 9.4651 6.8671 7.7331 6.001 4.269 8.5991 4.269 9.4651 3.403 3.403 10.3312 3.403 7.2656 6.4685 7.3346 8.1316 5.6025 6.3996 4.269 8.9976 8.2006 5.135 4.481 4.8796 10.0021 3.1909 2.7924 10.0021 8.9282 2 11.7341 2.5369 1.06 2.56 1.06 2.56 -1.94 -1.94 1.56 0.06 1.56 1.06 1.06 1.06 1.56 0.06 1.06 -0.44 1.56 1.56 -1.44 2.0349 2.0349 0.5851 0.5851 0.5851 0.5851 1.68 2.0349 2.0349 2.18 -0.5226 0.1677 0.75 0.1426 -0.5477 -0.25 -0.25 1.37 1.37 -2.56 5 5 12 15 7 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 320 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0733800000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004000802C00200080000900800000000000000000081880000020012008020044000041000900001BC6E000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[(5S)-5-amino-5-carboxy-pentyl]amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]pentanedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[(5S)-5-amino-5-carboxy-pentyl]amino]glutaric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZDGJAHTZVHVLOT-YUMQZZPRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -5.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 276.132136 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H20N2O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 276.2863 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 150 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 276.132136 19 2 2 0 0 0 0 0 1 1