62965837 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 16 8 8 7 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 4 5 5 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 7 9 13 30 13 7 8 18 6 10 11 12 7 14 15 16 9 13 17 19 20 21 22 23 24 25 26 27 28 29 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 7 1 4 6 16 3 1 8 4 9 13 17 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 24 25 26 27 28 29 30 5.5929 2.5896 3.1249 5.0929 7.5961 6.853 5.9019 4.2839 4.5929 8.3392 8.2652 6.927 3.3328 6.5619 7.3415 5.9989 4.1869 5.0929 4.6577 3.9864 8.7541 8.8 7.9244 7.8045 8.6801 8.726 7.3877 6.5121 6.4662 2 1.043 0.4521 -1.1952 -0.4958 0.4521 -0.2171 0.092 0.092 1.043 1.1212 -0.2911 1.1952 -0.2171 -0.7645 -0.5988 -0.5204 -0.5204 -1.1158 1.6596 1.1719 0.6604 1.5361 1.582 -0.7059 -0.7518 0.1238 1.6101 1.656 0.7804 0.2605 3 6 7 8 6 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 200 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723000400000000000000000000000000160000000000000000000000000000000001E04100800000E28C5C004820802C00208080000900800000000400010000081880000020000208020044000001000B000000000000900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-(2,2-dimethylpropyl)thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-(2,2-dimethylpropyl)-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>R</I>)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-(2,2-dimethylpropyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-neopentylthiazolidine-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H17NO2S/c1-9(2,3)4-7-10-6(5-13-7)8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WBGSEGFGHVFBQZ-PKPIPKONSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 203.09799996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H17NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 203.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)CC1NC(CS1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)CC1N[C@@H](CS1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 203.09799996 13 2 1 1 0 0 0 0 1 -1