About (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
(2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (PubChem CID 90948629) has the molecular formula C19H27FN2O6
and a molecular weight of 398.43 g/mol. Its IUPAC name is (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid |
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| PubChem CID | 90948629 |
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| Molecular Formula | C19H27FN2O6 |
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| Molecular Weight | 398.43 g/mol |
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| Exact Mass | 398.19 |
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| IUPAC Name | (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid |
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| SMILES | CO[C@@](Cc1ccc(F)cc1)(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O |
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| InChI | InChI=1S/C19H27FN2O6/c1-17(2,3)28-16(26)22-18(4,5)14(23)21-19(27-6,15(24)25)11-12-7-9-13(20)10-8-12/h7-10H,11H2,1-6H3,(H,21,23)(H,22,26)(H,24,25)/t19-/m1/s1 |
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| InChIKey | BXDQIHZMBKXYRD-LJQANCHMSA-N |
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| XLogP | 2.21 |
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| TPSA | 113.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 398.43 |
| LogP ≤ 5 | 2.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid (CID 90948629) is (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is CO[C@@](Cc1ccc(F)cc1)(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
The InChIKey is BXDQIHZMBKXYRD-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27FN2O6/c1-17(2,3)28-16(26)22-18(4,5)14(23)21-19(27-6,15(24)25)11-12-7-9-13(20)10-8-12/h7-10H,11H2,1-6H3,(H,21,23)(H,22,26)(H,24,25)/t19-/m1/s1.
What are the key properties of (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid?
(2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid has a molecular weight of 398.43 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-fluorophenyl)-2-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 90948629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).