14060789 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 8 8 8 8 8 8 8 8 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 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 1 1 1 2 2 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 20 20 20 21 21 21 22 22 22 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 33 33 33 14 18 17 23 16 24 33 18 23 24 32 67 12 16 40 11 23 41 13 16 34 15 24 35 18 36 37 20 21 22 19 38 39 25 26 27 28 29 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 30 60 31 61 32 62 32 63 64 65 66 1 1 1 1 2 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 11 10 13 16 34 3 1 12 9 15 24 35 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 3 7.3301 5.5981 5.5981 4.732 6.4641 4.732 3 3.866 5.5981 4.732 3.866 3.866 3 3 4.732 8.1962 3.866 3 3 2 4 6.4641 4.732 9.0622 8.6962 7.6962 3.866 2.134 3.866 2.134 3 6.4641 4.732 4.403 3.2554 3.654 2.788 2.3894 3.3291 5.5981 3.62 3 2.38 2 1.38 2 4 4.62 4 8.7522 9.5991 9.3722 9.2331 9.0062 8.1592 7.1592 7.3862 8.2331 4.403 1.597 4.403 1.597 6.1541 7.001 6.7741 2.4631 3.655 2.155 0.155 -0.845 3.655 0.655 -2.345 -5.345 0.155 2.155 1.655 -0.845 2.155 4.655 -1.345 0.655 1.655 3.155 -2.345 5.655 4.655 4.655 1.655 -1.345 1.155 2.521 0.789 -2.845 -2.845 -3.845 -3.845 -4.345 -1.345 2.275 -0.535 2.2627 1.5724 -0.7624 -1.4527 0.465 2.775 5.655 6.275 5.655 5.275 4.655 4.035 4.035 4.655 5.275 0.6181 0.845 1.6919 2.211 3.058 2.831 1.099 0.252 0.479 -2.535 -2.535 -4.155 -4.155 -1.8819 -1.655 -0.8081 -5.655 3 3 8 8 8 8 8 8 11 12 19 19 28 29 30 31 13 15 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 688 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3C00000000000000000000000000000000000000300000000000000000010000001E00100800000C6CC19806320E82C00600880221D218000200002020000888818E08890A663A8291339F700026D611989807BFC8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl 3-(tert-butoxycarbonylamino)-4-[[1-[(4-hydroxyphenyl)methyl]-2-methoxy-2-oxo-ethyl]amino]-4-oxo-butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-oxobutanoic acid tert-butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>tert</I>-butyl 4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl 4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 tert-butyl 4-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxidanylidene-propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanylidene-butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(tert-butoxycarbonylamino)-4-[[1-(4-hydroxybenzyl)-2-keto-2-methoxy-ethyl]amino]-4-keto-butyric acid tert-butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H34N2O8/c1-22(2,3)32-18(27)13-16(25-21(30)33-23(4,5)6)19(28)24-17(20(29)31-7)12-14-8-10-15(26)11-9-14/h8-11,16-17,26H,12-13H2,1-7H3,(H,24,28)(H,25,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SBIAAFOQMLHIJZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.23151605 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H34N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC)NC(=O)OC(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)OC)NC(=O)OC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.23151605 33 2 0 2 0 0 0 0 1 -1