111190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 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 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 24 9 10 9 6 19 20 6 7 8 11 9 12 13 14 15 16 17 18 21 22 23 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 5 9 12 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 1.769 3.135 2.269 0.5369 1.403 1.403 0.5369 2.269 2.269 4.001 1.403 1.403 0.2269 0 0.8469 1.959 2.8059 2.579 0 0.5369 4.311 4.538 3.691 2.769 0 4.5369 6.0369 5.0369 3.5369 4.5369 3.0369 3.0369 5.0369 5.0369 2.9169 5.1569 3.5739 2.7269 2.5 2.5 2.7269 3.5739 4.7269 5.6569 4.5 5.3469 5.5739 0 6 6 4 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 101 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0623000040000000000000000000000000000000000000000000000000000000000001E00100000000D28C180060208004004000800009008000000000000000000818000000200100000000100000410000000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 methyl (2S)-2-amino-3-methyl-butanoate;hydrochloride IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (2S)-2-amino-3-methylbutanoic acid methyl ester;hydrochloride IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 methyl (2S)-2-amino-3-methylbutanoate;hydrochloride IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 methyl (2S)-2-azanyl-3-methyl-butanoate;hydrochloride IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (2S)-2-amino-3-methyl-butyric acid methyl ester;hydrochloride InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m0./s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 KUGLDBMQKZTXPW-JEDNCBNOSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 167.071306 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H14ClNO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 167.63386 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C)C(C(=O)OC)N.Cl SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C)[C@@H](C(=O)OC)N.Cl Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 52.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 167.071306 10 1 1 0 0 0 0 0 2 1