70680593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 7 9 11 20 11 12 21 12 7 8 17 10 13 9 11 14 15 16 12 18 19 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 10 13 1 1 8 6 9 11 14 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 5.5929 2.5896 3.1249 8.5472 7.3882 5.0929 5.9019 4.2839 4.5929 6.853 3.3328 7.5961 5.9989 4.1869 4.6577 3.9864 5.0929 6.5619 7.3415 2 9.0079 0.9255 0.3346 -1.3127 0.0255 1.3127 -0.6133 -0.0255 -0.0255 0.9255 -0.3346 -0.3346 0.3346 -0.6379 -0.6379 1.5421 1.0544 -1.2333 -0.882 -0.7163 0.143 0.4404 6 3 7 8 10 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 208 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C0623800400000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004800802C00208080000900800000000400010000081880000020008200020044000021000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-(carboxymethyl)thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-(carboxymethyl)-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-2-(carboxymethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-(carboxymethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-(2-hydroxy-2-oxoethyl)-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-(carboxymethyl)thiazolidine-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H9NO4S/c8-5(9)1-4-7-3(2-12-4)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3?,4-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WVHJAFASIMQEPY-SRBOSORUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.02522894 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H9NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(NC(S1)CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(N[C@H](S1)CC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 191.02522894 12 2 1 1 0 0 0 0 1 -1