6137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 6 6 6 6 6 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 9 9 9 7 9 8 20 8 6 15 16 6 7 10 11 8 12 13 14 17 18 19 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 5 8 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 2.866 5.4641 4.5981 2.866 3.732 3.732 2.866 4.5981 2 3.9441 4.3426 3.732 2.654 2.2554 2.3291 2.866 1.69 1.4631 2.31 6.001 -1.75 0.75 2.25 1.25 -0.25 0.75 -0.75 1.25 -2.25 -0.8326 -0.1423 1.37 -0.1674 -0.8577 0.94 1.87 -1.7131 -2.56 -2.7869 1.06 6 6 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 97 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0623000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048208004002080800009008000000000000100000818000000200102000000040000410000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-amino-4-methylsulfanyl-butanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-amino-4-(methylthio)butanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-amino-4-methylsulfanylbutanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-azanyl-4-methylsulfanyl-butanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-amino-4-(methylthio)butyric acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 FFEARJCKVFRZRR-BYPYZUCNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 149.05105 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H11NO2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 149.21134 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CSCCC(C(=O)O)N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CSCC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 88.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 149.05105 9 1 1 0 0 0 0 0 1 1