1182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 19 8 5 17 18 5 6 7 9 8 10 11 12 13 14 15 16 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 4 8 10 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 5.135 4.269 2.5369 3.403 3.403 2.5369 4.269 4.269 3.403 3.403 2.2269 2 2.8469 3.959 4.8059 4.579 2 2.5369 5.672 0 1.5 0.5 -1 0 -1.5 -1.5 0.5 -1.62 0.85 -0.9631 -1.81 -2.0369 -2.0369 -1.81 -0.9631 0.19 1.12 0.31 3 5 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 90.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0623000000000000000000000000000000000000000000000000000000000000000001E00100800000D28C180040208004002000800009008000000000000000000818000000200100000000040000410000000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-3-methyl-butanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-3-methylbutanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-3-methylbutanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-azanyl-3-methyl-butanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-3-methyl-butyric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KZSNJWFQEVHDMF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 117.078979 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H11NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 117.14634 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C(C(=O)O)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 63.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 117.078979 8 1 0 1 0 0 0 0 1 1