70570016 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 17 17 8 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 23 23 23 25 25 25 24 24 24 22 23 22 26 51 26 13 16 33 25 49 50 11 12 14 27 13 15 17 28 29 18 30 31 32 19 34 21 22 35 36 37 38 20 39 20 40 41 42 43 44 24 45 46 26 47 48 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 10 11 12 14 27 3 1 16 8 21 22 35 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 7.4651 6.0991 7.0991 5.7331 4.001 2.4335 3.2996 4.001 5.0316 2.269 3.135 1.403 4.001 2.269 3.135 4.8671 0.5369 4.8671 4.001 4.8671 5.7331 4.8671 5.7331 6.5991 4.1656 3.2996 2.8059 1.0044 1.8015 2.889 2.269 1.649 3.4641 2.5981 4.3301 0.8469 0 0.2269 5.404 4.001 5.404 5.4231 6.27 6.0431 5.521 5.1225 4.5641 3.767 5.5685 5.0316 1.8966 7.62 7.986 6.254 5.62 5.62 11.486 9.986 3.62 10.986 2.62 2.12 2.12 2.62 3.62 1.12 4.12 2.62 2.12 0.62 1.12 3.62 5.12 6.62 7.12 11.486 10.986 2.93 1.645 1.645 3.62 4.24 3.62 3.93 0.81 4.43 3.1569 2.93 2.0831 2.43 0 0.81 3.0831 3.31 4.1569 7.2026 6.5123 11.961 11.961 11.296 10.366 11.176 3 8 8 8 8 6 8 8 10 11 11 13 15 16 18 19 14 13 15 18 19 8 20 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 376 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800060000000000000000000000000000000000300000000000000000010000001E02100800000D2AE1988632C882C00600880224D248008200002102000888818865880A2022C091B1872008609000D8C8071080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2-sec-butylanilino)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;(2S)-2-(2-butan-2-ylanilino)propanoic acid 2,2,2-trichloroethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2,2,2-trichloroethyl (2<I>S</I>)-2-(2-butan-2-ylanilino)propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2,2,2-trichloroethyl (2S)-2-(2-butan-2-ylanilino)propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanylethanoic acid;2,2,2-tris(chloranyl)ethyl (2S)-2-[(2-butan-2-ylphenyl)amino]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;(2S)-2-(2-sec-butylanilino)propionic acid 2,2,2-trichloroethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20Cl3NO2.C2H5NO2/c1-4-10(2)12-7-5-6-8-13(12)19-11(3)14(20)21-9-15(16,17)18;3-1-2(4)5/h5-8,10-11,19H,4,9H2,1-3H3;1,3H2,(H,4,5)/t10?,11-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WQBSQNAEMIDFDY-GQNCZFCYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.087990 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H25Cl3N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C1=CC=CC=C1NC(C)C(=O)OCC(Cl)(Cl)Cl.C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)C1=CC=CC=C1N[C@@H](C)C(=O)OCC(Cl)(Cl)Cl.C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.087990 26 2 1 1 0 0 0 0 2 -1