71442958 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 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 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 15 16 16 9 12 13 15 14 30 14 17 33 17 9 10 22 16 31 32 11 18 12 14 19 13 20 21 23 24 25 26 16 27 28 17 29 1 1 1 1 1 1 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 1 9 1 7 11 18 3 1 10 7 12 14 19 3 1 16 8 15 17 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 5.5929 8.5472 2.5896 3.1249 11.9356 10.7766 5.0929 10.4493 5.9019 4.2839 6.853 4.5929 7.5961 3.3328 9.2903 10.2413 10.9845 5.9989 4.1869 6.5619 7.3415 5.0929 4.6577 3.9864 7.8872 7.1075 9.5814 8.8017 9.7806 2 11.0389 9.9885 12.3963 0.5654 -0.3346 -0.0255 -1.6728 0.3857 1.6728 -0.9734 -0.9526 -0.3857 -0.3857 -0.6947 0.5654 -0.0255 -0.6947 0.3346 0.0255 0.6947 -0.998 -0.998 -1.2421 -1.0764 -1.5934 1.182 0.6943 0.5219 0.3562 0.882 0.7163 -0.3893 -0.2171 -1.1442 -1.3675 0.8005 3 3 3 9 10 16 11 14 8 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 290 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 4 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 00000371E0733800600000000000000000000000000160000000000000000000000000000000001E04100800000828C5C004800802C00208080000900800000000400010000081880000020000200020044000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2-amino-2-carboxy-ethyl)sulfanylethyl]thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[(2-amino-2-carboxyethyl)thio]ethyl]-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2-amino-2-carboxyethyl)sulfanylethyl]-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2-amino-2-carboxyethyl)sulfanylethyl]-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)sulfanylethyl]-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[(2-amino-2-carboxy-ethyl)thio]ethyl]thiazolidine-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H16N2O4S2/c10-5(8(12)13)3-16-2-1-7-11-6(4-17-7)9(14)15/h5-7,11H,1-4,10H2,(H,12,13)(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OSDDAQIJQMJYLD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.05514934 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H16N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(NC(S1)CCSCC(C(=O)O)N)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(NC(S1)CCSCC(C(=O)O)N)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.05514934 17 3 0 3 0 0 0 0 1 -1