66228872 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 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 8 11 26 11 5 21 22 6 7 12 13 14 9 15 16 10 11 17 18 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 5 4 6 7 12 3 1 8 1 10 11 17 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 5.135 7.7331 6.8671 2.5369 3.403 4.269 3.403 6.001 2.5369 6.001 6.8671 3.403 3.8705 4.6675 4.0135 3.615 5.4641 2.8469 2 2.2269 2 2.5369 5.381 6.001 6.621 8.27 0 -0.5 1 -0.5 -0 -0.5 1 -0.5 1.5 -1.5 0 -0.62 -0.9749 -0.9749 0.8923 1.5826 -0.81 2.0369 1.81 0.9631 -0.19 -1.12 -1.5 -2.12 -1.5 -0.19 3 3 5 8 4 10 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 130 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 00000371C0623000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048208004002080800009008000000000000100000810000000000002000000040000010002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminobutylsulfanyl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminobutylthio)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminobutylsulfanyl)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminobutylsulfanyl)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-azanylbutylsulfanyl)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminobutylthio)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H15NO2S/c1-3-6(8)4-11-5(2)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GGIPCCRNKGIHPL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 177.08234989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H15NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 177.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CSC(C)C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CSC(C)C(=O)O)N 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 2021.05.07 177.08234989 11 2 0 2 0 0 0 0 1 -1