66229806 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 28 16 8 8 7 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 7 9 12 28 12 6 24 25 10 26 27 7 8 13 14 15 11 16 17 10 18 19 12 20 21 22 23 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 6 4 7 8 13 3 1 10 5 9 12 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 27 28 4.5981 7.1962 6.3301 3.732 4.5981 3.732 4.5981 2.866 5.4641 5.4641 2 6.3301 4.269 4.8101 5.2087 3.2646 2.4675 5.6762 6.0747 5.4641 1.69 1.4631 2.31 3.1951 4.269 4.0611 4.5981 7.7331 -0.095 1.405 2.905 -2.595 1.905 -1.595 -1.095 -1.095 0.405 1.405 -1.595 1.905 -1.905 -1.6776 -0.9873 -0.6201 -0.6201 -0.1776 0.5127 2.025 -1.0581 -1.905 -2.1319 -2.905 -2.905 1.595 2.525 1.715 3 3 6 10 4 5 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 143 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0633000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048208004002080800009008000000000000100000818000000200002000000040000010002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(2-aminobutylsulfanyl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(2-aminobutylthio)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(2-aminobutylsulfanyl)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(2-aminobutylsulfanyl)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-3-(2-azanylbutylsulfanyl)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-3-(2-aminobutylthio)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H16N2O2S/c1-2-5(8)3-12-4-6(9)7(10)11/h5-6H,2-4,8-9H2,1H3,(H,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VIKJKZIYKARBAD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CSCC(C(=O)O)N)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CSCC(C(=O)O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 192.09324893 12 2 0 2 0 0 0 0 1 -1