57812803 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 16 16 16 8 8 8 8 8 8 7 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 2 2 3 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 18 18 18 19 19 12 14 3 15 18 16 30 17 31 16 17 20 34 20 12 13 22 19 32 33 15 16 14 17 21 23 24 25 26 19 27 28 20 29 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 10 15 16 3 1 13 10 14 17 21 3 1 19 11 18 20 29 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 32 33 34 8.7603 6.369 5.7812 9.5336 7.2703 8.1324 5.869 2.6166 2.7976 7.1423 4.6056 7.9513 7.4513 8.4513 7.3635 8.5391 6.8635 4.7867 4.1989 3.2044 6.8389 6.5526 8.3865 9.0578 7.9208 7.1926 4.2294 4.9576 3.8345 9.898 6.9058 4.2412 5.2222 2 -0.5229 0.7694 1.5784 0.7694 -3.1965 1.7875 -2.1784 2.9874 1.2648 -0.5229 3.1965 0.0649 -1.4739 -1.4739 0.8739 0.8739 -2.2829 1.4739 2.2829 2.1784 -1.3769 -0.3313 -2.0905 -1.6028 1.1457 1.4699 1.2021 0.8779 2.7845 1.271 -3.6981 3.6981 3.2613 2.9226 3 3 3 12 13 19 15 17 11 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 409 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 5 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C0733800600000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004800802C00208080000900800000000400010000081880000020000200020004000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[[(2-amino-2-carboxy-ethyl)disulfanyl]methyl]thiazolidine-2,4-dicarboxylic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[[(2-amino-2-carboxyethyl)disulfanyl]methyl]thiazolidine-2,4-dicarboxylic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[[(2-amino-2-carboxyethyl)disulfanyl]methyl]-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[[(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)disulfanyl]methyl]-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[[(2-amino-2-carboxy-ethyl)disulfanyl]methyl]thiazolidine-2,4-dicarboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C9H14N2O6S3/c10-4(6(12)13)1-19-20-3-9(8(16)17)11-5(2-18-9)7(14)15/h4-5,11H,1-3,10H2,(H,12,13)(H,14,15)(H,16,17) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 QRNPBZFVOALFQP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -5.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 342.001399 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C9H14N2O6S3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 342.41226 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C1C(NC(S1)(CSSCC(C(=O)O)N)C(=O)O)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C1C(NC(S1)(CSSCC(C(=O)O)N)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 226 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 342.001399 20 3 0 3 0 0 0 0 1 1