53449955 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 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 4 -1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 12 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 23 23 25 25 25 26 26 27 27 28 11 21 13 18 24 24 12 13 32 9 18 34 10 11 14 10 13 29 16 15 30 31 17 33 24 35 36 20 37 20 38 19 22 23 39 25 40 41 26 42 27 43 44 45 46 28 47 28 48 49 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 9 7 13 10 8 29 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 3.732 7.1962 4.5981 11.5263 10.6603 8.0622 6.3301 5.4641 6.3301 5.4641 4.5981 8.9282 7.1962 6.3301 9.7942 4.5981 6.3301 5.4641 5.4641 5.4641 2.866 4.5981 6.3301 10.6603 2 4.5981 6.3301 5.4641 4.9272 8.5297 9.3267 8.0622 6.8671 6.8671 10.1928 9.3957 4.0611 6.8671 5.4641 2.4675 3.2646 4.0611 6.8671 2.31 1.4631 1.69 4.0611 6.8671 5.4641 -2 -2 0.5 -0.5 -2 -0.5 0.5 -2 -0.5 -1 -2.5 -1 -1 -2.5 -0.5 -3.5 -3.5 1 2 -4 -2.5 2.5 2.5 -1 -2 3.5 3.5 4 -0.69 -1.475 -1.475 0.12 -2.19 0.81 -0.0251 -0.0251 -3.81 -3.81 -4.62 -2.975 -2.975 2.19 2.19 -1.4631 -1.69 -2.5369 3.81 3.81 4.62 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 9 11 14 16 17 19 19 22 23 26 27 11 14 10 16 17 20 20 22 23 26 27 28 28 -1 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 564 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00100000000C0CE19806320E82C00400880225D258008208002422000888818E0CC80C663A84B53B963928E6D61188A98798C8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-benzamido-3-(2-ethoxyphenyl)-1-oxoprop-2-enyl]amino]propanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[[2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(2-benzamido-3-o-phenetyl-acryloyl)amino]propionate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22N2O5/c1-2-28-18-11-7-6-10-16(18)14-17(21(27)22-13-12-19(24)25)23-20(26)15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FMBKLHOPDIIQCC-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.14504677 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H21N2O5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1C=C(C(=O)NCCC(=O)[O-])NC(=O)C2=CC=CC=C2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1C=C(C(=O)NCCC(=O)[O-])NC(=O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.14504677 28 0 0 0 1 0 1 0 1 -1