446548 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 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 10 10 11 11 9 22 9 23 11 24 12 25 12 10 20 21 8 9 13 14 10 15 16 11 12 17 18 19 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 6 12 8 17 2 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 3.769 4.769 2.5369 8.5991 7.7331 6.8671 5.135 6.001 4.269 6.8671 3.403 7.7331 5.5335 4.7365 5.6025 6.3996 6.3301 3.0044 3.8015 7.404 6.3301 4.079 4.459 2 9.136 0.6625 -1.0695 -0.2035 0.2965 -1.2035 1.2965 0.2965 -0.2035 -0.2035 0.2965 -0.7035 -0.2035 0.7714 0.7714 -0.6785 -0.6785 0.6065 -1.1785 -1.1785 1.6065 1.6065 1.1994 -1.6065 -0.5135 -0.0135 5 10 6 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 158 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371C0623800000000000000000000000000000000000000000000000000000000000000001E0010080000082CE18006000800400200080000900800000000000000000081800000031012008000004000041000010001B87C054000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-amino-5,5,6-trihydroxy-hexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-amino-5,5,6-trihydroxyhexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-2-amino-5,5,6-trihydroxyhexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-amino-5,5,6-trihydroxyhexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-azanyl-5,5,6-tris(oxidanyl)hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-amino-5,5,6-trihydroxy-hexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H13NO5/c7-4(5(9)10)1-2-6(11,12)3-8/h4,8,11-12H,1-3,7H2,(H,9,10)/t4-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KWRAXDLDCAGZRI-SCSAIBSYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 179.07937252 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H13NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 179.17 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(CO)(O)O)C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(CO)(O)O)[C@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 179.07937252 12 1 1 0 0 0 0 0 1 -1