63020316 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 7 6 6 6 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 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 12 12 12 13 14 15 15 15 11 14 10 29 10 13 14 6 7 8 10 9 16 17 11 18 19 20 21 22 12 23 24 13 25 26 27 28 15 30 31 32 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 7 8 10 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 6.6582 2.4608 3.6197 7.1582 4.155 3.4858 4.8981 4.8241 3.7948 3.4118 5.8492 3.1257 6.1582 7.4672 8.4182 3.1041 2.9384 4.4095 5.1892 5.2848 5.2389 4.3633 4.1766 4.3423 2.665 2.7109 3.5865 5.7937 2 8.2266 9.0079 8.6098 -0.5529 0.7551 2.0423 0.986 0.395 -0.3481 -0.2741 1.1382 -1.2992 1.0642 0.0349 -2.0423 0.986 0.0349 -0.2741 0.1405 -0.6392 -0.6558 -0.8215 0.7233 1.5989 1.553 -1.7877 -1.0081 -1.6274 -2.5031 -2.4572 1.4876 1.17 -0.8638 -0.4657 0.3156 8 8 8 8 3 8 1 1 4 4 5 11 11 14 13 14 8 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 235 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 1 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 00000371E0723000400000000000000000000000000160000000000000000000000000018000001E04000800000E00C1D2042E8912081208AC0010F74C0000F0A071083840500D384008002012609100844000048000E040019891020F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-[(2-methylthiazol-5-yl)methyl]pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-[(2-methyl-5-thiazolyl)methyl]pentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-2-[(2-methylthiazol-5-yl)methyl]valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H17NO2S/c1-4-5-11(3,10(13)14)6-9-7-12-8(2)15-9/h7H,4-6H2,1-3H3,(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PCWQFBBSLDUVCU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 227.09799996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H17NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 227.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)(CC1=CN=C(S1)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)(CC1=CN=C(S1)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 227.09799996 15 1 0 1 0 0 0 0 1 -1