About (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10792302) has the molecular formula C30H31N3O4S
and a molecular weight of 529.66 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid |
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| PubChem CID | 10792302 |
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| Molecular Formula | C30H31N3O4S |
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| Molecular Weight | 529.66 g/mol |
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| Exact Mass | 529.20 |
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| IUPAC Name | (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid |
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| SMILES | Cc1sc(N(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1 |
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| InChI | InChI=1S/C30H31N3O4S/c1-20-25(32-30(38-20)33(2)3)17-18-37-23-15-13-21(14-16-23)19-27(29(35)36)31-26-12-8-7-11-24(26)28(34)22-9-5-4-6-10-22/h4-16,27,31H,17-19H2,1-3H3,(H,35,36)/t27-/m0/s1 |
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| InChIKey | IUIWPNTXSMRRPX-MHZLTWQESA-N |
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| XLogP | 5.48 |
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| TPSA | 91.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.66 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10792302) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-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-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1sc(N(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is IUIWPNTXSMRRPX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31N3O4S/c1-20-25(32-30(38-20)33(2)3)17-18-37-23-15-13-21(14-16-23)19-27(29(35)36)31-26-12-8-7-11-24(26)28(34)22-9-5-4-6-10-22/h4-16,27,31H,17-19H2,1-3H3,(H,35,36)/t27-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 529.66 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10792302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).