67592200 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 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 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 10 14 14 23 27 19 28 49 28 14 15 38 18 19 40 15 26 11 12 13 29 30 31 32 33 34 35 36 37 17 17 19 20 39 21 22 26 41 24 42 25 43 24 25 44 45 46 28 47 48 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 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 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 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 8.1962 -4.81 -4.81 4.19 0.19 6.19 6.19 -3.31 0.19 -3.31 -5.81 -6.81 -5.81 -5.81 -4.31 -2.81 -1.31 -1.81 1.19 -0.31 -1.81 1.69 1.69 3.19 2.69 2.69 -2.81 4.69 5.69 -6.81 -7.43 -6.81 -5.19 -5.81 -6.43 -6.43 -5.81 -5.19 -3 -1.5 -0.12 -1.5 1.38 1.38 3 3 -3.12 4.1074 4.7977 6.81 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 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 554 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371E07B38000000000000000000000000000000000000003C400000000000000001C000001E00100800000C4CE19A063FFE92C81600A80237F77C0282882935222009D8217E6CD98D2672C4B59F8E3928ECD513CBE9A7B440000A00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[[2-(tert-butoxycarbonylamino)pyridine-4-carbonyl]amino]phenoxy]acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[[[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-pyridinyl]-oxomethyl]amino]phenoxy]acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carbonyl]amino]phenoxy]acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carbonyl]amino]phenoxy]acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-4-yl]carbonylamino]phenoxy]ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[[2-(tert-butoxycarbonylamino)isonicotinoyl]amino]phenoxy]acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H21N3O6/c1-19(2,3)28-18(26)22-15-10-12(8-9-20-15)17(25)21-13-4-6-14(7-5-13)27-11-16(23)24/h4-10H,11H2,1-3H3,(H,21,25)(H,23,24)(H,20,22,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 REIHCYWVMSULPS-UHFFFAOYSA-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 2021.05.07 387.14303540 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H21N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)NC1=NC=CC(=C1)C(=O)NC2=CC=C(C=C2)OCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)NC1=NC=CC(=C1)C(=O)NC2=CC=C(C=C2)OCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.14303540 28 0 0 0 0 0 0 0 1 -1