About (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10840584) has the molecular formula C31H33N3O5S
and a molecular weight of 559.69 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid |
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| PubChem CID | 10840584 |
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| Molecular Formula | C31H33N3O5S |
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| Molecular Weight | 559.69 g/mol |
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| Exact Mass | 559.21 |
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| IUPAC Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid |
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| SMILES | COCCNc1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)s1 |
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| InChI | InChI=1S/C31H33N3O5S/c1-21-26(34-31(40-21)32-17-19-38-2)16-18-39-24-14-12-22(13-15-24)20-28(30(36)37)33-27-11-7-6-10-25(27)29(35)23-8-4-3-5-9-23/h3-15,28,33H,16-20H2,1-2H3,(H,32,34)(H,36,37)/t28-/m0/s1 |
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| InChIKey | SYDFMPOVAVBYLE-NDEPHWFRSA-N |
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| XLogP | 5.47 |
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| TPSA | 109.78 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.69 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10840584) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is COCCNc1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)s1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is SYDFMPOVAVBYLE-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-21-26(34-31(40-21)32-17-19-38-2)16-18-39-24-14-12-22(13-15-24)20-28(30(36)37)33-27-11-7-6-10-25(27)29(35)23-8-4-3-5-9-23/h3-15,28,33H,16-20H2,1-2H3,(H,32,34)(H,36,37)/t28-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 559.69 g/mol, XLogP of 5.47, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10840584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).