About (2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
(2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 68898863) has the molecular formula C27H28FN3O4
and a molecular weight of 477.54 g/mol. Its IUPAC name is (2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid |
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| PubChem CID | 68898863 |
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| Molecular Formula | C27H28FN3O4 |
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| Molecular Weight | 477.54 g/mol |
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| Exact Mass | 477.21 |
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| IUPAC Name | (2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid |
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| SMILES | CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C3CC3)C(=O)O)cc2)n1 |
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| InChI | InChI=1S/C27H28FN3O4/c1-29-25-4-2-3-20(30-25)13-14-35-21-10-5-17(6-11-21)15-24(27(33)34)31-26(32)22-12-9-19(28)16-23(22)18-7-8-18/h2-6,9-12,16,18,24H,7-8,13-15H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t24-/m0/s1 |
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| InChIKey | PXLVREINRJDXEF-DEOSSOPVSA-N |
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| XLogP | 4.19 |
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| TPSA | 100.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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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 | 477.54 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 68898863) is (2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C3CC3)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is PXLVREINRJDXEF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-29-25-4-2-3-20(30-25)13-14-35-21-10-5-17(6-11-21)15-24(27(33)34)31-26(32)22-12-9-19(28)16-23(22)18-7-8-18/h2-6,9-12,16,18,24H,7-8,13-15H2,1H3,(H,29,30)(H,31,32)(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 477.54 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclopropyl-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 68898863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).