63019962 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 10 10 10 12 13 14 15 15 15 12 14 11 29 11 13 14 6 8 11 16 7 17 18 9 10 19 12 20 21 22 23 24 25 26 27 13 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 1 1 1 2 1 1 1 1 1 5 6 8 11 16 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 6.7871 2.5896 3.1249 7.2871 4.2839 4.4918 3.7486 5.027 3.9565 2.7976 3.3328 5.9781 6.2871 7.5961 8.5472 4.8735 5.0666 4.8203 3.2879 4.5384 5.3181 4.563 4.0854 3.3501 2.606 2.2079 2.9892 5.9226 2 8.3556 9.1368 8.7387 -1.617 -0.309 -1.9563 -0.0782 -0.6691 0.309 0.9781 -1.3383 1.9563 0.6691 -0.9781 -1.0292 -0.0782 -1.0292 -1.3383 -0.4775 0.0768 0.8348 1.393 -1.72 -1.8857 1.8274 2.5628 2.0852 1.2588 0.4775 0.0795 0.4234 -0.5006 -1.9279 -1.5298 -0.7486 8 8 8 8 3 8 1 1 4 4 5 12 12 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 2019.06.18 221 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 00000371E0723000400000000000000000000000000160000000000000000000000000018000001E04000800000D00C1D2042E8912081208AC0010F74C0000F0A071083840500D384008002012609100844000048000E040019891420E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-[(2-methylthiazol-5-yl)methyl]pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methyl-2-[(2-methyl-5-thiazolyl)methyl]pentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-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 4-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 4-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 4-methyl-2-[(2-methylthiazol-5-yl)methyl]valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H17NO2S/c1-7(2)4-9(11(13)14)5-10-6-12-8(3)15-10/h6-7,9H,4-5H2,1-3H3,(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HQKZGZPKHLENLS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 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 CC1=NC=C(S1)CC(CC(C)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC=C(S1)CC(CC(C)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