70945882 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 27 16 8 8 7 6 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 6 7 7 8 8 9 9 9 10 10 11 11 11 8 9 12 27 12 10 25 26 6 7 8 13 7 14 15 16 17 18 19 10 11 20 12 21 22 23 24 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 1 1 9 1 10 11 20 3 1 10 4 9 12 21 3 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 27 4.366 7.366 7.366 5.366 2.866 2 2 3.866 5.366 5.866 5.866 6.866 3.0265 1.3894 2.212 2.212 1.3894 4.4486 3.7584 5.056 5.246 6.403 6.176 5.3291 5.676 4.746 7.986 0.4515 -1.2806 0.4515 -1.2806 1.3175 0.8175 1.8175 1.3175 0.4515 -0.4145 1.3175 -0.4145 0.7186 0.7098 0.2349 2.4001 1.9252 1.5296 1.9281 0.9884 -0.4145 1.0075 1.8544 1.6275 -1.8175 -1.2806 -1.2806 3 3 9 10 11 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000400000000000000000001800000000000000000000000000000000000000001E04100800000D28C5C0048208004002080800009008000000000000100000818000000200102000000040000410002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(cyclopropylmethylsulfanyl)butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(cyclopropylmethylthio)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(cyclopropylmethylsulfanyl)butanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(cyclopropylmethylsulfanyl)butanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-3-(cyclopropylmethylsulfanyl)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(cyclopropylmethylthio)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H15NO2S/c1-5(7(9)8(10)11)12-4-6-2-3-6/h5-7H,2-4,9H2,1H3,(H,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WTWPCSNCFFDTFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 189.08234989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H15NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 189.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(C(=O)O)N)SCC1CC1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(C(=O)O)N)SCC1CC1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 189.08234989 12 2 0 2 0 0 0 0 1 -1