66231650 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 10 10 10 7 9 11 26 11 6 21 22 6 7 12 13 8 14 15 16 17 18 19 10 11 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 5 8 14 3 1 9 1 10 11 20 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 6.001 8.5991 7.7331 2.5369 4.269 3.403 5.135 3.403 6.8671 6.8671 7.7331 4.6675 3.8705 3.403 4.7365 5.5335 2.783 3.403 4.023 6.3301 2 2.5369 6.2471 6.8671 7.4871 9.136 0.25 -0.25 1.25 0.25 0.25 -0.25 -0.25 -1.25 -0.25 -1.25 0.25 0.7249 0.7249 0.37 -0.7249 -0.7249 -1.25 -1.87 -1.25 -0.56 -0.06 0.87 -1.25 -1.87 -1.25 0.06 3 3 6 9 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-(3-aminobutylsulfanyl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-aminobutylthio)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-aminobutylsulfanyl)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-aminobutylsulfanyl)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-azanylbutylsulfanyl)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-aminobutylthio)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H15NO2S/c1-5(8)3-4-11-6(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 VDVCVXQFOFAEEW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.6 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 CC(CCSC(C)C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CCSC(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