C115H126BBrCl6F3N5O25S — CID 161354180
benzyl (2S)-2-amino-3-[4-(3-chlorophenyl)phenyl]propanoate;benzyl (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate;(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethyl (2R)-2-(trifluoromethylsulfonyloxy)propanoate;hydrochloride (PubChem CID 161354180) has the molecular formula C115H126BBrCl6F3N5O25S and a molecular weight of 2370.78 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-[4-(3-chlorophenyl)phenyl]propanoate;benzyl (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate;(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethyl (2R)-2-(trifluoromethylsulfonyloxy)propanoate;hydrochloride.
| Compound Name | benzyl (2S)-2-amino-3-[4-(3-chlorophenyl)phenyl]propanoate;benzyl (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate;(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethyl (2R)-2-(trifluoromethylsulfonyloxy)propanoate;hydrochloride |
|---|---|
| PubChem CID | 161354180 |
| Molecular Formula | C115H126BBrCl6F3N5O25S |
| Molecular Weight | 2370.78 g/mol |
| Exact Mass | 2365.58 |
| IUPAC Name | benzyl (2S)-2-amino-3-[4-(3-chlorophenyl)phenyl]propanoate;benzyl (2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate;(2S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(3-chlorophenyl)boronic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid;(2S)-3-[4-(3-chlorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethyl (2R)-2-(trifluoromethylsulfonyloxy)propanoate;hydrochloride |
| SMILES | CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O.CC(C)(C)OC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O.CCOC(=O)[C@@H](C)OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@H](C)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O.CCOC(=O)[C@H](C)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)OCc1ccccc1.Cl.N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)OCc1ccccc1.OB(O)c1cccc(Cl)c1 |
| InChI | InChI=1S/C27H28ClNO4.C22H20ClNO2.2C20H22ClNO4.C14H18BrNO4.C6H6BClO2.C6H9F3O5S.ClH/c1-3-32-26(30)19(2)29-25(27(31)33-18-21-8-5-4-6-9-21)16-20-12-14-22(15-13-20)23-10-7-11-24(28)17-23;23-20-8-4-7-19(14-20)18-11-9-16(10-12-18)13-21(24)22(25)26-15-17-5-2-1-3-6-17;1-20(2,3)26-19(25)22-17(18(23)24)11-13-7-9-14(10-8-13)15-5-4-6-16(21)12-15;1-3-26-20(25)13(2)22-18(19(23)24)11-14-7-9-15(10-8-14)16-5-4-6-17(21)12-16;1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9;8-6-3-1-2-5(4-6)7(9)10;1-3-13-5(10)4(2)14-15(11,12)6(7,8)9;/h4-15,17,19,25,29H,3,16,18H2,1-2H3;1-12,14,21H,13,15,24H2;4-10,12,17H,11H2,1-3H3,(H,22,25)(H,23,24);4-10,12-13,18,22H,3,11H2,1-2H3,(H,23,24);4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18);1-4,9-10H;4H,3H2,1-2H3;1H/t19-,25-;21-;17-;13-,18-;11-;;4-;/m00000.1./s1 |
| InChIKey | XYIQEIOWSOHFDC-VXYOLONUSA-N |
| XLogP | 22.11 |
| TPSA | 453.97 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 157 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2370.78 |
| LogP ≤ 5 | 22.11 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 25 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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