About (2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
(2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid (PubChem CID 149314116) has the molecular formula C21H27FN2O9S
and a molecular weight of 502.52 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid |
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| PubChem CID | 149314116 |
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| Molecular Formula | C21H27FN2O9S |
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| Molecular Weight | 502.52 g/mol |
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| Exact Mass | 502.14 |
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| IUPAC Name | (2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid |
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| SMILES | O=CO[C@H](CCCCNC(=O)c1ccc(SCCF)cc1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O |
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| InChI | InChI=1S/C21H27FN2O9S/c22-10-12-34-15-6-4-14(5-7-15)19(28)23-11-2-1-3-18(32-13-25)33-21(31)24-16(20(29)30)8-9-17(26)27/h4-7,13,16,18H,1-3,8-12H2,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/t16-,18-/m0/s1 |
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| InChIKey | XZEIJMAEBCFWJO-WMZOPIPTSA-N |
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| XLogP | 2.19 |
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| TPSA | 168.33 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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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 | 502.52 |
| LogP ≤ 5 | 2.19 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid (CID 149314116) is (2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid is O=CO[C@H](CCCCNC(=O)c1ccc(SCCF)cc1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The InChIKey is XZEIJMAEBCFWJO-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H27FN2O9S/c22-10-12-34-15-6-4-14(5-7-15)19(28)23-11-2-1-3-18(32-13-25)33-21(31)24-16(20(29)30)8-9-17(26)27/h4-7,13,16,18H,1-3,8-12H2,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/t16-,18-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid has a molecular weight of 502.52 g/mol, XLogP of 2.19, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[4-(2-fluoroethylsulfanyl)benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 149314116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).