57812779 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 16 16 8 8 8 8 8 7 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 2 2 3 3 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 15 16 16 16 17 17 17 9 11 12 15 14 30 14 15 18 33 18 9 10 20 12 13 11 14 19 21 22 23 24 25 26 27 16 17 28 29 18 31 32 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 1 1 9 1 8 12 13 3 1 10 8 11 14 19 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 5.5929 7.4842 2.5896 3.1249 7.6652 11.2366 11.0555 5.0929 5.9019 4.2839 4.5929 6.4897 6.853 3.3328 8.072 9.0665 9.6543 10.6488 4.1869 5.0929 4.6577 3.9864 5.9324 6.6606 7.0445 7.4426 6.6614 9.6238 8.8956 2 9.097 9.8252 11.8532 1.9368 0.2812 1.3458 -0.3015 -1.4413 -1.9368 -0.2142 0.3979 0.9857 0.9857 1.9368 0.1767 1.2947 0.6767 -0.5278 -0.4233 -1.2323 -1.1278 0.3733 -0.2221 2.5534 2.0657 -0.0951 -0.4193 0.7051 1.4863 1.8844 -0.1515 0.1727 1.1542 -1.5041 -1.8283 -1.872 3 6 9 10 13 14 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 362 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723800600000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004820802C00208080000900800000000400010000081880000020010200020004000041000B000000300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-(3-carboxypropanoylsulfanylmethyl)-2-methyl-thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-[[(3-carboxy-1-oxopropyl)thio]methyl]-2-methyl-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>R</I>)-2-(3-carboxypropanoylsulfanylmethyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-(3-carboxypropanoylsulfanylmethyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-methyl-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)sulfanylmethyl]-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-[(3-carboxypropanoylthio)methyl]-2-methyl-thiazolidine-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H15NO5S2/c1-10(11-6(4-18-10)9(15)16)5-17-8(14)3-2-7(12)13/h6,11H,2-5H2,1H3,(H,12,13)(H,15,16)/t6-,10?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PGBAHSKSUXFYOT-UOQJWNSWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.03916493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H15NO5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(NC(CS1)C(=O)O)CSC(=O)CCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(N[C@@H](CS1)C(=O)O)CSC(=O)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 154 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 293.03916493 18 2 1 1 0 0 0 0 1 -1