10197908 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 31 12 8 29 30 5 6 9 13 7 8 14 10 11 15 12 16 17 18 19 20 21 22 23 24 25 26 27 28 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 4 5 6 9 13 1 1 5 4 7 8 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 25 26 27 28 29 30 31 2 3.732 2.866 4.5981 3.732 5.4641 2.866 3.732 4.5981 6.3301 5.4641 2.866 5.135 4.269 6.001 2.2554 2.654 3.9441 4.3426 5.2181 4.5981 3.9781 6.6401 6.8671 6.0201 4.8441 5.4641 6.0841 2.866 2.3291 2 1.75 1.75 -1.75 0.25 -0.25 -0.25 0.25 -1.25 1.25 0.25 -1.25 1.25 0.56 0.06 -0.56 0.3577 -0.3326 -1.8326 -1.1423 1.25 1.87 1.25 -0.2869 0.56 0.7869 -1.25 -1.87 -1.25 -2.37 -1.44 2.37 6 6 4 5 9 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 146 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723000000000000000000000000000000000000000000000000000000000000000001E00100800000D00C18004020800400200080000900800000000000000000081000000000012008000004000041000000001BC48100E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R)-3-(aminomethyl)-4,5-dimethyl-hexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>R</I>,4<I>R</I>)-3-(aminomethyl)-4,5-dimethylhexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R)-3-(aminomethyl)-4,5-dimethylhexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R)-3-(aminomethyl)-4,5-dimethyl-hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4R)-3-(aminomethyl)-4,5-dimethyl-hexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H19NO2/c1-6(2)7(3)8(5-10)4-9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t7-,8+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IASDTUBNBCYCJG-SFYZADRCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 173.141578849 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H19NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 173.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C)C(CC(=O)O)CN SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]([C@@H](CC(=O)O)CN)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 173.141578849 12 2 2 0 0 0 0 0 1 -1