6518171 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 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 19 19 20 20 20 21 21 22 22 23 24 24 25 26 26 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 16 21 14 57 14 23 8 11 41 20 27 28 27 36 9 14 38 10 39 40 12 13 15 19 17 42 18 43 22 23 17 18 44 45 24 46 21 47 48 49 50 25 51 26 25 52 53 29 30 31 54 55 56 32 58 33 59 34 60 35 61 35 62 37 63 64 37 65 66 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 8 5 9 14 38 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 56 57 58 59 60 61 62 63 64 65 66 10.6603 8.9282 8.0622 4.5981 6.3301 11.5263 12.3923 7.1962 7.1962 8.0622 6.3301 8.0622 8.9282 8.0622 5.4641 9.7942 8.9282 9.7942 7.1962 11.5263 10.6603 5.4641 4.5981 7.1962 6.3301 3.732 12.3923 10.6603 2.866 3.732 13.2583 2 2.866 14.1244 2 13.2583 14.1244 6.6592 6.9841 6.5856 5.7932 7.5252 8.9282 8.9282 10.3312 7.7331 11.7383 12.1369 10.4482 10.0497 4.9272 7.7331 6.3301 10.9703 10.1233 10.3503 9.4651 2.866 4.269 13.2583 1.4631 2.866 14.6613 1.4631 13.2583 14.6613 1 -2 -3.5 -2.5 -2.5 3.5 5 -2 -1 -0.5 -3.5 0.5 -1 -2.5 -4 0.5 1 -0.5 -4 2.5 2 -5 -3.5 -5 -5.5 -4 4 4 -3.5 -5 3.5 -4 -5.5 4 -5 5.5 5 -1.69 -0.4174 -1.1077 -2.19 0.81 -1.62 1.62 -0.81 -3.69 1.9174 2.6077 2.5826 1.8923 -5.31 -5.31 -6.12 4.5369 4.31 3.4631 -2.31 -2.88 -5.31 2.88 -3.69 -6.12 3.69 -5.31 6.12 5.31 8 8 5 8 8 8 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 11 12 13 15 16 16 19 22 24 26 26 27 29 30 31 32 33 34 36 27 36 5 12 13 15 19 17 18 22 17 18 24 25 25 29 30 31 32 33 34 35 35 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 705 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C60C100000000000001D400001E00100800000C2CE19A063FFE93C81600A802B6F76C0082882935222009D8A1BE6CD88E26FAC4BDBB8779A8ECD013D8E9E798C8E08E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H29N3O4/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/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QTQMRBZOBKYXCG-MHZLTWQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.21580641 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H29N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 495.21580641 37 1 1 0 0 0 0 0 1 -1