4472502 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 16 8 8 8 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 8 10 14 29 15 30 14 16 31 16 9 10 19 9 12 13 14 17 11 18 15 16 20 21 22 23 24 25 26 27 28 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 7 8 14 17 3 1 10 1 7 11 18 3 1 11 10 15 16 20 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 5.415 7.883 2.996 8.4182 2.4608 3.6197 5.915 6.415 6.724 5.106 4.155 6.415 7.3661 7.6751 3.947 3.4118 6.821 5.009 5.915 4.6157 7.035 6.415 5.795 7.5577 7.9557 7.1745 4.0333 4.5667 8.4727 2.8671 2 1.0768 -1.1614 -1.4704 0.4859 0.1769 1.464 -0.462 1.0768 0.1258 0.1258 -0.1832 2.0768 1.3859 -0.1832 -1.1614 0.4859 -0.4866 -0.4866 -1.082 -0.5981 2.0768 2.6968 2.0768 0.7962 1.5774 1.9755 -1.7753 -1.183 -1.353 -2.0768 0.5917 3 3 3 9 10 11 14 1 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 306 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0723800400000000000000000000000000160000000000000000000000000000000001E04100800000D28E5C006820802C0020808000090080000000040001000008188000002101C200020044000073000B000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(1-carboxy-2-hydroxy-ethyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(1-carboxy-2-hydroxyethyl)-5,5-dimethyl-4-thiazolidinecarboxylic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(1-carboxy-2-hydroxyethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(1-carboxy-2-hydroxy-ethyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 NVIIKEPLEZSMNU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 249.067094 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C9H15NO5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 249.2841 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1(C(NC(S1)C(CO)C(=O)O)C(=O)O)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1(C(NC(S1)C(CO)C(=O)O)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 132 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 249.067094 16 3 0 3 0 0 0 0 1 1