About methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate
methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate (PubChem CID 54147270) has the molecular formula C25H25FN2O4S2
and a molecular weight of 500.62 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate.
Molecular Properties
| Compound Name | methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate |
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| PubChem CID | 54147270 |
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| Molecular Formula | C25H25FN2O4S2 |
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| Molecular Weight | 500.62 g/mol |
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| Exact Mass | 500.12 |
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| IUPAC Name | methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate |
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| SMILES | COC(=O)[C@H](Cc1ccc(-c2nccs2)cc1)NC(=O)C(CSC(C)=O)Cc1ccccc1F |
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| InChI | InChI=1S/C25H25FN2O4S2/c1-16(29)34-15-20(14-19-5-3-4-6-21(19)26)23(30)28-22(25(31)32-2)13-17-7-9-18(10-8-17)24-27-11-12-33-24/h3-12,20,22H,13-15H2,1-2H3,(H,28,30)/t20?,22-/m0/s1 |
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| InChIKey | OFGVHFZZTOHOFJ-IAXKEJLGSA-N |
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| XLogP | 4.29 |
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| TPSA | 85.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.62 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate (CID 54147270) is methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(-c2nccs2)cc1)NC(=O)C(CSC(C)=O)Cc1ccccc1F.
What is the InChIKey of methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate?
The InChIKey is OFGVHFZZTOHOFJ-IAXKEJLGSA-N. The full InChI is InChI=1S/C25H25FN2O4S2/c1-16(29)34-15-20(14-19-5-3-4-6-21(19)26)23(30)28-22(25(31)32-2)13-17-7-9-18(10-8-17)24-27-11-12-33-24/h3-12,20,22H,13-15H2,1-2H3,(H,28,30)/t20?,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate?
methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate has a molecular weight of 500.62 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate is sourced from PubChem (CID 54147270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).