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 11.1972 10.3312 2.5369 3.403 11.1972 9.4651 8.5991 4.269 6.8671 6.001 7.7331 9.4651 5.135 9.4651 4.269 10.3312 10.3312 3.403 10.3312 7.2656 6.4685 5.6025 6.3996 7.3346 8.1316 9.4651 5.5335 4.7365 8.5991 8.8546 9.2531 4.8059 10.9417 10.5432 3.732 4.8059 11.7341 2 11.1972 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 0.1677 -0.5226 0.75 -0.5477 0.1426 -0.25 -0.25 1.37 1.37 -2.56 6 6 12 15 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 320 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004000802C00200080000900800000000000000000081880000020012008020044000041000900001BC6E000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(5S)-5-amino-5-carboxy-pentyl]amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(5<I>S</I>)-5-amino-5-carboxypentyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(5S)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl]amino]pentanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(5S)-5-amino-5-carboxy-pentyl]amino]glutaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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 1.0.6 InChI iupac.org 2021.10.14 ZDGJAHTZVHVLOT-YUMQZZPRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.13213636 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H20N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 150 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 276.13213636 19 2 2 0 0 0 0 0 1 -1