11717074 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 8 8 8 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 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 23 25 25 25 18 25 24 50 24 10 19 20 6 7 10 26 8 12 27 9 28 29 11 13 11 30 31 32 33 14 15 16 17 34 18 35 21 36 22 37 18 38 24 39 40 41 42 43 23 44 23 45 46 47 48 49 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 5 6 10 7 26 2 1 6 5 8 12 27 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 11.2632 2.5369 3.403 5.135 6.8671 7.7331 6.8671 8.5991 7.7331 6.001 8.5991 7.7331 9.4931 9.4931 6.8671 8.5991 10.3991 10.3991 4.269 5.135 6.8671 8.5991 7.7331 3.403 12.1312 6.3301 7.1962 6.655 6.2565 8.1316 7.3346 5.6025 6.3996 9.4859 9.4859 6.3301 9.136 10.9349 3.8705 4.6675 5.755 5.135 4.515 6.3301 9.136 7.7331 11.8232 12.6693 12.4391 2 2.5068 0.4827 1.9827 0.9827 0.9827 0.4827 1.9827 0.9827 2.4827 0.4827 1.9827 -0.5173 0.448 2.5173 -1.0173 -1.0173 0.9619 2.0035 0.4827 1.9827 -2.0173 -2.0173 -2.5173 0.9827 2.0102 1.2927 0.1727 2.5653 1.875 2.9576 2.9576 0.0077 0.0077 -0.172 3.1373 -0.7073 -0.7073 0.6498 0.0077 0.0077 1.9827 2.6027 1.9827 -2.3273 -2.3273 -3.1373 1.472 1.7022 2.5483 0.7927 5 5 8 8 8 8 8 8 8 8 8 8 8 8 5 6 8 8 11 12 12 13 14 15 16 17 21 22 10 12 11 13 14 15 16 17 18 21 22 18 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 435 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 1 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 00000371E07A30000000000000000000000000000000000000003060C0000000000000C14000001E00000800000D04C19806320E83000600880220D208000208002020000888008E08880E262284B13A84302024C01198A80790C0F00EA000010000100000C000060000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(1R,2S)-6-methoxy-1-phenyl-tetralin-2-yl]methyl-methyl-amino]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(1<I>R</I>,2<I>S</I>)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methylamino]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(1R,2S)-6-methoxy-1-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]methyl-methyl-amino]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(1R,2S)-6-methoxy-1-phenyl-tetralin-2-yl]methyl-methyl-amino]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)/t17-,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UEBBYLJZCHTLEG-UTKZUKDTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.18344366 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H25NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1CCC2=C(C1C3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C[C@H]1CCC2=C([C@H]1C3=CC=CC=C3)C=CC(=C2)OC)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.18344366 25 2 2 0 0 0 0 0 1 -1