439546 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 40 41 8 8 8 8 8 8 7 7 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 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 17 35 19 36 17 19 20 37 20 11 12 26 18 21 21 38 39 21 40 41 13 17 22 14 19 23 15 24 25 16 27 28 18 29 30 20 31 32 33 34 1 1 1 1 2 2 1 1 2 1 1 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 11 7 17 13 22 2 1 12 7 14 19 23 3 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 40 41 7.7331 2.5369 6.8671 3.403 2.5369 4.269 5.135 7.7331 8.5991 6.8671 6.001 4.269 6.001 4.269 6.8671 3.403 6.8671 6.8671 3.403 3.403 7.7331 5.4641 4.269 5.3905 5.789 5.135 4.481 4.8796 7.4776 7.0791 3.1909 2.7924 6.2565 6.655 8.27 2 2.5369 8.5991 9.136 6.8671 6.3301 1.81 1.81 3.31 3.31 -1.19 -1.19 2.31 -1.19 -2.69 -2.69 1.81 1.81 0.81 0.81 0.31 0.31 2.31 -0.69 2.31 -0.69 -2.19 1.5 2.43 0.9177 0.2274 2.93 0.2274 0.9177 0.2023 0.8926 0.8926 0.2023 -0.5823 -1.2726 2.12 2.12 -1.81 -3.31 -2.38 -3.31 -2.38 5 3 11 12 7 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 408 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B800000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004010802C00200280000902C00000001000000000081880000020012008020044000041000900000BC37000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(1R)-1-carboxy-4-guanidino-butyl]amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(1<I>R</I>)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(1R)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(2R)-5-[bis(azanyl)methylideneamino]-1-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]pentanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[(1R)-1-carboxy-4-guanidino-butyl]amino]glutaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LMKYZBGVKHTLTN-ULUSZKPHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.13828437 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H20N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN=C(N)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(C[C@H](C(=O)O)NC(CCC(=O)O)C(=O)O)CN=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 188 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.13828437 21 2 1 1 0 0 0 0 1 -1