70055689 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 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 13 13 13 7 9 10 12 25 12 7 8 18 11 23 24 10 14 9 12 15 16 17 11 13 19 20 21 22 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 7 1 5 10 14 3 1 8 5 9 12 15 3 1 11 6 13 10 19 2 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 5.5929 7.0609 2.5896 3.1249 5.0929 8.5472 5.9019 4.2839 4.5929 6.853 7.5961 3.3328 7.3882 5.9989 4.1869 4.6577 3.9864 5.0929 7.725 7.9946 7.2593 6.7817 9.0079 8.676 2 0.9255 -1.3127 0.3346 -1.3127 -0.6133 0.0255 -0.0255 -0.0255 0.9255 -0.3346 0.3346 -0.3346 1.3127 -0.6379 -0.6379 1.5421 1.0544 -1.2333 -0.2719 1.4416 1.9192 1.1838 0.4404 -0.5809 0.143 3 3 6 7 8 11 10 12 6 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 234 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0633000400000000000000000000000000160000000000000000000000000000000001E0410080000082CC5C004820802C0020808008090080000000040001000008188000002000020C020044000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S)-2-aminopropanoyl]thiazolidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S)-2-amino-1-oxopropyl]-4-thiazolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2<I>S</I>)-2-aminopropanoyl]-1,3-thiazolidine-4-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S)-2-aminopropanoyl]-1,3-thiazolidine-4-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S)-2-azanylpropanoyl]-1,3-thiazolidine-4-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2S)-2-aminopropanoyl]thiazolidine-4-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H12N2O3S/c1-3(8)5(10)6-9-4(2-13-6)7(11)12/h3-4,6,9H,2,8H2,1H3,(H,11,12)/t3-,4?,6?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YBDNETKPBISDTP-ZNRXLLLOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.05686342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H12N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)C1NC(CS1)C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C(=O)C1NC(CS1)C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 204.05686342 13 3 1 2 0 0 0 0 1 -1