169148 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 11 26 11 10 12 22 9 23 24 12 13 25 12 14 8 9 15 16 10 17 18 11 19 20 21 27 28 29 30 31 32 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 4 7 11 19 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 6.8671 6.001 3.403 4.269 2.5369 4.269 5.135 4.269 5.135 4.269 6.001 3.403 2.5369 4.269 5.3471 5.7456 4.0569 3.6584 5.135 4.481 4.8796 2.866 3.732 4.269 2 7.404 1.9169 2.5369 3.1569 3.649 4.269 4.889 2 3.5 -1 2.5 -2.5 -2.5 1 0.5 2 -0.5 2.5 -2 -3.5 -3.5 0.4174 1.1077 1.0826 0.3923 2.62 -1.0826 -0.3923 -0.69 2.19 3.12 -2.19 2.31 -3.5 -4.12 -3.5 -3.5 -4.12 -3.5 6 9 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 206 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B000000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004030802C00200280000902C000000010000000100818800008200120088000440000C10020000009811020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[[methylamino(methylimino)methyl]amino]pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-5-[(<I>N</I>,<I>N</I>&apos;-dimethylcarbamimidoyl)amino]pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[(N,N'-dimethylamidino)amino]valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HVPFXCBJHIIJGS-LURJTMIESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.14297583 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H18N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=NC)NCCCC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=NC)NCCC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.14297583 14 1 1 0 0 0 0 0 1 -1