67655504 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 52 53 54 55 8 8 8 8 8 8 7 7 7 6 6 6 6 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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 16 16 16 17 18 18 20 20 21 21 22 22 23 23 24 25 26 27 27 27 29 29 29 30 30 30 10 14 14 23 27 19 28 29 28 14 15 40 18 19 42 15 26 11 12 13 31 32 33 34 35 36 37 38 39 17 17 19 20 41 21 22 26 43 24 44 25 45 24 25 46 47 48 28 49 50 30 51 52 53 54 55 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 52 53 54 55 3 4.732 6.4641 4.732 8.1962 6.4641 3.866 6.4641 5.5981 3 3 2 4 3.866 4.732 5.5981 4.732 6.4641 5.5981 6.4641 5.5981 7.3301 6.4641 5.5981 7.3301 6.4641 7.3301 7.3301 8.1962 9.0622 2.38 3 3.62 2 1.38 2 4 4.62 4 3.3291 4.1951 7.001 7.001 5.0611 7.8671 5.0611 7.8671 7.001 7.5422 7.9407 7.9841 7.5856 9.3722 9.5991 8.7522 -5.25 -5.25 3.75 -0.25 5.75 5.75 -3.75 -0.25 -3.75 -6.25 -7.25 -6.25 -6.25 -4.75 -3.25 -1.75 -2.25 0.75 -0.75 -2.25 1.25 1.25 2.75 2.25 2.25 -3.25 4.25 5.25 6.75 7.25 -7.25 -7.87 -7.25 -5.63 -6.25 -6.87 -6.87 -6.25 -5.63 -3.44 -1.94 -0.56 -1.94 0.94 0.94 2.56 2.56 -3.56 3.6674 4.3577 7.3326 6.6423 6.7131 7.56 7.7869 8 8 8 8 8 8 8 8 8 8 8 8 9 9 15 16 16 18 18 20 21 22 23 23 15 26 17 17 20 21 22 26 24 25 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 584 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C400000000000000001C000001E00100000000C4CE19A063FFE92C81400A80237F77C0282882935222009D8217E6CD98D2672C4B59F8E3928ECD513CAE9A7B440000A00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[4-[[2-(tert-butoxycarbonylamino)pyridine-4-carbonyl]amino]phenoxy]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-pyridinyl]-oxomethyl]amino]phenoxy]acetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carbonyl]amino]phenoxy]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carbonyl]amino]phenoxy]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-4-yl]carbonylamino]phenoxy]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-[[2-(tert-butoxycarbonylamino)isonicotinoyl]amino]phenoxy]acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H25N3O6/c1-5-28-18(25)13-29-16-8-6-15(7-9-16)23-19(26)14-10-11-22-17(12-14)24-20(27)30-21(2,3)4/h6-12H,5,13H2,1-4H3,(H,23,26)(H,22,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZUAJAGYXEOLMFG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.17433553 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H25N3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)COC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)NC(=O)OC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)COC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)NC(=O)OC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.17433553 30 0 0 0 0 0 0 0 1 -1