21157 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 29 30 31 32 16 8 8 8 7 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 1 1 1 1 1 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 2 5 7 8 14 32 14 26 11 30 31 9 15 16 10 17 18 11 19 20 12 21 22 14 23 13 24 25 27 28 29 2 2 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 1 1 1 2 5 7 8 3 1 11 6 9 14 23 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 29 30 31 32 5.4641 5.9641 9.7942 8.9282 4.9641 8.0622 6.3301 4.5981 7.1962 3.732 8.0622 2.866 2 8.9282 6.7287 5.9316 4.1996 4.9966 6.7976 7.5947 4.1306 3.3335 7.5252 2.4675 3.2646 5.2741 2.31 1.4631 1.69 8.5991 7.5252 10.3312 -0.405 -1.271 0.095 -1.405 0.461 1.095 0.095 -0.905 -0.405 -0.405 0.095 -0.905 -0.405 -0.405 0.5699 0.5699 -1.38 -1.38 -0.8799 -0.8799 0.0699 0.0699 0.405 -1.38 -1.38 0.998 0.1319 -0.095 -0.9419 1.405 1.405 -0.215 3 3 1 11 8 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 284 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733000400000000000000000000000000000000000000000000000000000000000001E04104800000828C5C00482080040020A0800009008404000000000100000818000000200102000000040000410002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-(butylsulfonimidoyl)butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-(butylsulfonimidoyl)butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-(butylsulfonimidoyl)butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-(butylsulfonimidoyl)butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-4-(butylsulfonimidoyl)butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-4-(butylsulfonimidoyl)butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KJQFBVYMGADDTQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.10381361 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H18N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCS(=N)(=O)CCC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCS(=N)(=O)CCC(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.10381361 14 2 0 2 0 0 0 0 1 -1