25674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 6 6 6 6 6 6 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 9 9 9 10 10 10 7 9 8 23 8 6 16 17 6 7 11 12 8 13 14 15 10 18 19 20 21 22 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 5 8 13 1 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 2.866 5.4641 4.5981 2.866 3.732 3.732 2.866 4.5981 2 2 3.9441 4.3426 3.732 2.654 2.2554 2.3291 2.866 1.788 1.3894 1.38 2 2.62 6.001 -1.25 1.25 2.75 1.75 0.25 1.25 -0.25 1.75 -1.75 -2.75 -0.3326 0.3577 1.87 0.3326 -0.3577 1.44 2.37 -1.1674 -1.8577 -2.75 -3.37 -2.75 1.56 6 6 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048208004002080800009008000000000000100000818000000200102000000040000410002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-4-ethylsulfanyl-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-4-(ethylthio)butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-4-ethylsulfanylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-4-ethylsulfanylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-4-ethylsulfanyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-4-(ethylthio)butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GGLZPLKKBSSKCX-YFKPBYRVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.06669983 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H13NO2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCSCCC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCSCC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 163.06669983 10 1 1 0 0 0 0 0 1 -1