70680592 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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 8 11 12 26 13 27 15 28 13 15 8 10 19 9 16 12 13 17 11 15 18 20 21 14 22 23 24 25 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 7 9 16 1 1 9 8 12 13 17 1 1 10 7 11 15 18 3 1 12 2 9 14 22 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 5.5929 8.5472 8.0119 2.5896 6.3177 3.1249 5.0929 5.9019 6.853 4.2839 4.5929 7.5961 7.0609 7.3882 3.3328 6.5029 6.3922 4.1869 5.0929 4.6577 3.9864 7.725 7.9946 7.2593 6.7817 9.0079 8.1408 2 1.3832 0.4833 -1.164 0.7923 -1.5241 -0.855 -0.1556 0.4322 0.1232 0.4322 1.3832 0.7923 -0.855 1.7704 0.1232 1.0332 -0.2917 -0.1802 -0.7756 1.9998 1.5122 0.1858 1.8994 2.3769 1.6415 0.8981 -1.7704 0.6007 5 5 3 5 8 9 10 12 16 13 15 2 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 272 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0723800400000000000000000000000000160000000000000000000000000000000001E04100800000D3CE5C006820802C0020808000090080000000040001000008188000002101C208020044000073000B000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-thiazolidinecarboxylic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (2R)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]thiazolidine-4-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C8H13NO5S/c1-3(10)5(8(13)14)6-9-4(2-15-6)7(11)12/h3-6,9-10H,2H2,1H3,(H,11,12)(H,13,14)/t3-,4?,5-,6-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 QEKZWIZRLLRHML-UEPKTDPCSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 235.051444 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C8H13NO5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 235.25752 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C(C1NC(CS1)C(=O)O)C(=O)O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C[C@H]([C@H]([C@@H]1NC(CS1)C(=O)O)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 132 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 235.051444 15 4 3 1 0 0 0 0 1 1