57646402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 7 6 6 6 6 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 9 16 9 17 9 18 10 19 10 8 14 15 8 9 11 12 10 13 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 8 6 7 10 13 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 3.903 2.5369 2.903 6.8671 6.001 5.135 4.269 5.135 3.403 6.001 4.6675 3.8705 5.672 5.672 4.5981 3.593 2 3.213 7.404 -0.9145 -0.5485 0.8175 -0.0485 1.4515 -1.0485 0.4515 -0.0485 -0.0485 0.4515 0.9264 0.9264 -0.3585 -1.3585 -1.3585 -1.4515 -0.2385 1.3544 0.2615 3 8 6 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 128 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623800000000000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200100000000040000610000000004200000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-4,4,4-trihydroxy-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-4,4,4-trihydroxybutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-4,4,4-trihydroxybutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-4,4,4-trihydroxybutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-4,4,4-tris(oxidanyl)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-4,4,4-trihydroxy-butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H9NO5/c5-2(3(6)7)1-4(8,9)10/h2,8-10H,1,5H2,(H,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QVUHWIBYNLTZCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 151.04807239 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H9NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 151.12 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)O)N)C(O)(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)O)N)C(O)(O)O 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 2021.05.07 151.04807239 10 1 0 1 0 0 0 0 1 -1