60210739 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 26 16 8 8 7 6 6 6 6 6 6 6 1 1 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 8 8 8 9 9 9 11 11 11 7 8 10 26 10 6 21 22 6 7 12 13 10 14 15 16 9 17 18 11 19 20 23 24 25 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 10 5 14 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 26 3.732 6.3301 5.4641 3.732 4.5981 4.5981 3.732 2.866 2.866 5.4641 2 4.8101 5.2087 4.5981 3.52 3.1215 2.654 2.2554 3.0781 3.4766 3.1951 3.732 1.69 1.4631 2.31 6.8671 -1 1.5 3 2 0.5 1.5 0 -1.5 -2.5 2 -3 -0.0826 0.6077 2.12 0.5826 -0.1077 -0.9174 -1.6077 -3.0826 -2.3923 1.69 2.62 -2.4631 -3.31 -3.5369 1.81 5 6 4 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 119 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0623000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048208004002080800009008000000000000100000818000000200102000000040000410002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-amino-4-propylsulfanyl-butanoic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-amino-4-(propylthio)butanoic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-amino-4-propylsulfanylbutanoic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-azanyl-4-propylsulfanyl-butanoic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-amino-4-(propylthio)butyric acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C7H15NO2S/c1-2-4-11-5-3-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 MFCVASZUOWEOHT-ZCFIWIBFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.11.26 -1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 177.08235 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C7H15NO2S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 177.2645 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CCCSCCC(C(=O)O)N SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CCCSCC[C@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 88.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 177.08235 11 1 1 0 0 0 0 0 1 1