5287686 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 33 34 35 36 16 8 8 8 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 5 -1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 8 9 12 35 15 36 15 18 18 9 10 22 10 13 14 11 19 15 20 12 18 21 16 17 26 27 28 23 24 25 29 30 31 32 33 34 1 1 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 1 1 1 1 1 1 1 1 9 1 7 11 19 1 1 10 7 15 8 20 2 1 11 9 12 18 21 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 31 32 33 34 35 36 5.0576 7.804 2.5896 2.0544 7.4767 5.7825 4.5576 4.0576 5.3667 3.7486 6.3177 7.0609 4.0576 3.1066 2.7976 7.73 6.3917 6.5256 5.4996 3.6516 6.9074 4.5576 3.2982 2.5169 2.915 4.6776 4.0576 3.4376 7.2692 8.1448 8.1907 6.8525 5.9769 5.931 8.3937 2 0.9537 1.0319 -1.2846 0.3627 -1.5936 -1.9537 -0.5852 0.9537 0.0026 0.0026 -0.3064 0.3627 1.9537 1.2627 -0.3064 -0.3804 1.1059 -1.2846 -0.8369 -0.6097 -0.498 -1.2052 1.8524 1.4543 0.673 1.9537 2.5737 1.9537 -0.7953 -0.8412 0.0344 1.5207 1.5666 0.691 0.8403 -1.4761 5 5 5 9 10 11 19 15 18 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 363 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0723800400000000000000000000000000160000000000000000000000000000000001E04100800000D6CC5C004820802C0020808000090080000000040001000008188000002001C208020044000073000B000000000000880000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-thiazolidin-2-yl]-3-hydroxy-3-methyl-butanoate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-2-thiazolidinyl]-3-hydroxy-3-methylbutanoate IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-hydroxy-3-methylbutanoate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]-3-methyl-3-oxidanyl-butanoate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-2-[(2R,4S)-4-carboxy-5,5-dimethyl-thiazolidin-2-yl]-3-hydroxy-3-methyl-butyrate InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C11H19NO5S/c1-10(2,17)5(8(13)14)7-12-6(9(15)16)11(3,4)18-7/h5-7,12,17H,1-4H3,(H,13,14)(H,15,16)/p-1/t5-,6+,7-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 MAATUKZAHQWKEG-DSYKOEDSSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 276.090569 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C11H18NO5S- Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 276.32932 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC1(C(NC(S1)C(C(=O)[O-])C(C)(C)O)C(=O)O)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC1([C@@H](N[C@H](S1)[C@H](C(=O)[O-])C(C)(C)O)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 135 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 276.090569 18 3 3 0 0 0 0 0 1 1