42586 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 8 8 8 8 7 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 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 20 12 19 18 20 11 12 6 7 11 10 12 21 8 9 13 15 14 16 22 23 24 18 17 25 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 10 12 21 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 5.4641 2 2 3.732 3.732 4.5981 3.732 4.5981 2.866 5.4641 2.866 4.5981 4.5981 2.866 5.4641 2 3.732 2.866 5.4641 2 4.5981 5.1541 6.001 5.7741 5.135 2.3291 5.7741 6.001 5.1541 2.31 1.4631 1.69 3.732 3.4766 3.0781 6.0841 5.4641 4.8441 2.62 2 1.38 2 2 0 2 0 0.5 -1 -1.5 -1.5 0 0.5 1.5 -2.5 -2.5 -1 -1 -3 1.5 3 3 -0.12 -0.5369 -0.31 0.5369 -2.81 -2.81 -1.5369 -0.69 -0.4631 -0.4631 -0.69 -1.5369 -3.62 1.3923 2.0826 3 3.62 3 3 3.62 3 3 8 8 8 8 8 8 6 7 7 8 9 13 14 10 8 9 13 14 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 335 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723800000000000000000000000000000000000000300000000000000000010000001E00000000000C28E1980632C883000400880225D25802820000210000088801C844880A2022C091B5852008608600D8C8071080400E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-anilino)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(N-(2-methoxy-1-oxoethyl)-2,6-dimethylanilino)propanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-(<I>N</I>-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[(2,6-dimethylphenyl)-(2-methoxyethanoyl)amino]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(N-(2-methoxyacetyl)-2,6-dimethyl-anilino)propionic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZQEIXNIJLIKNTD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.14705815 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H21NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.14705815 20 1 0 1 0 0 0 0 1 -1