About (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10698305) has the molecular formula C32H33N3O5S
and a molecular weight of 571.70 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid |
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| PubChem CID | 10698305 |
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| Molecular Formula | C32H33N3O5S |
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| Molecular Weight | 571.70 g/mol |
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| Exact Mass | 571.21 |
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| IUPAC Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid |
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| SMILES | Cc1sc(N2CCOCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1 |
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| InChI | InChI=1S/C32H33N3O5S/c1-22-27(34-32(41-22)35-16-19-39-20-17-35)15-18-40-25-13-11-23(12-14-25)21-29(31(37)38)33-28-10-6-5-9-26(28)30(36)24-7-3-2-4-8-24/h2-14,29,33H,15-21H2,1H3,(H,37,38)/t29-/m0/s1 |
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| InChIKey | FFERMKNXYPVHFT-LJAQVGFWSA-N |
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| XLogP | 5.25 |
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| TPSA | 100.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.70 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid (CID 10698305) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1sc(N2CCOCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is FFERMKNXYPVHFT-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H33N3O5S/c1-22-27(34-32(41-22)35-16-19-39-20-17-35)15-18-40-25-13-11-23(12-14-25)21-29(31(37)38)33-28-10-6-5-9-26(28)30(36)24-7-3-2-4-8-24/h2-14,29,33H,15-21H2,1H3,(H,37,38)/t29-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 571.70 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10698305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).