6971275 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 4 11 12 13 5 6 8 7 9 10 14 15 16 17 18 19 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 6 5 8 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 5.135 4.269 2.5369 3.403 2.903 3.903 3.403 4.269 2.428 2.428 2 2.2269 2.8469 3.366 4.213 4.4399 3.9399 3.713 2.866 -0.3476 1.1524 -0.8476 -0.3476 0.5185 -1.2136 1.3845 0.1524 0.917 0.1199 -1.1576 -0.3106 -1.3845 -1.5236 -1.7505 -0.9036 1.0745 1.9214 1.6945 5 4 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 97.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000000000000000000000000000000000000000000000000000000000000000001E00100000000C888180000208004000000800009008000000000000000000018000000200100000000000000410000000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-2-methyl-butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ammonio-2-methylbutanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-azaniumyl-2-methylbutanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-2-methylbutanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azaniumyl-2-methyl-butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-ammonio-2-methyl-butyrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GCHPUFAZSONQIV-YFKPBYRVSA-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 2021.05.07 117.078978594 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H11NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 117.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)(C(=O)[O-])[NH3+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@@](C)(C(=O)[O-])[NH3+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 67.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 117.078978594 8 1 1 0 0 0 0 0 1 -1