44364423 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 56 57 58 59 60 61 62 63 64 65 66 67 68 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 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 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 33 33 33 34 34 35 35 36 36 37 12 57 21 28 15 60 15 8 10 41 27 32 33 32 36 9 15 38 13 39 40 11 16 12 17 14 42 18 19 25 26 20 43 22 44 23 45 24 46 22 47 23 24 48 49 50 29 51 30 52 28 53 54 55 56 31 58 31 59 61 34 62 63 64 35 65 37 66 37 67 68 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 8 5 9 15 38 3 1 12 1 11 14 42 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 13.2583 7.1962 10.6603 12.3923 12.3923 4.5981 3.732 11.5263 10.6603 13.2583 14.1244 14.1244 9.7942 14.9904 11.5263 13.2583 14.9904 9.7942 8.9282 14.1244 8.0622 14.9904 8.9282 8.0622 15.8564 14.9904 5.4641 6.3301 16.7224 15.8564 16.7224 3.732 4.5981 2.866 2 2.866 2 12.0632 11.0588 10.2617 12.3923 13.5874 12.7214 15.5273 10.3312 8.9282 14.1244 15.5273 8.9282 7.5252 15.8564 14.4534 5.0656 5.8626 6.7287 5.9316 13.2583 17.2594 15.8564 10.6603 17.2594 5.2181 4.5981 3.9781 2.866 1.4631 2.866 1.4631 1.75 -1.75 -1.75 -1.75 0.25 -1.25 -2.75 -0.25 0.25 -0.25 0.25 1.25 -0.25 1.75 -1.25 -1.25 -0.25 -1.25 0.25 -1.75 -1.25 -1.25 -1.75 -0.25 1.25 2.75 -1.75 -1.25 1.75 3.25 2.75 -1.75 -0.25 -1.25 -1.75 -3.25 -2.75 -0.56 0.7249 0.7249 0.87 0.94 -1.56 0.06 -1.56 0.87 -2.37 -1.56 -2.37 0.06 0.63 3.06 -2.225 -2.225 -0.7751 -0.7751 2.37 1.44 3.87 -2.37 3.06 -0.25 0.37 -0.25 -0.63 -1.44 -3.87 -3.06 8 8 3 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 10 11 12 13 13 14 14 16 17 18 19 20 21 21 25 26 29 30 32 34 35 36 32 36 9 11 16 17 1 18 19 25 26 20 22 23 24 22 23 24 29 30 31 31 34 35 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 665 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003C60C100000000000001D400001E00100800000C3CE19A063FFE93C81600A80236F76C0082882931222009D8A1BE6C988E36F2C4B9BB877828EED013D8F82798C8E08E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[hydroxy(phenyl)methyl]anilino]-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[hydroxy(phenyl)methyl]anilino]-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[hydroxy(phenyl)methyl]anilino]-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[hydroxy(phenyl)methyl]anilino]-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-[oxidanyl(phenyl)methyl]phenyl]amino]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[hydroxy(phenyl)methyl]anilino]-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H31N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,29,32,34H,19-21H2,1H3,(H,35,36) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YQQOGGKMMZWNAV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.23145648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H31N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(C3=CC=CC=C3)O)C4=CC=CC=N4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(C3=CC=CC=C3)O)C4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.23145648 37 2 0 2 0 0 0 0 1 -1