About ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate
ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate (PubChem CID 90449537) has the molecular formula C16H26N2O8
and a molecular weight of 374.39 g/mol. Its IUPAC name is ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate.
Molecular Properties
| Compound Name | ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate |
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| PubChem CID | 90449537 |
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| Molecular Formula | C16H26N2O8 |
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| Molecular Weight | 374.39 g/mol |
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| Exact Mass | 374.17 |
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| IUPAC Name | ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate |
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| SMILES | CCOC(=O)[C@@H](CO)NC(=O)C1(C(=O)N[C@H](CO)C(=O)OCC)CCC1 |
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| InChI | InChI=1S/C16H26N2O8/c1-3-25-12(21)10(8-19)17-14(23)16(6-5-7-16)15(24)18-11(9-20)13(22)26-4-2/h10-11,19-20H,3-9H2,1-2H3,(H,17,23)(H,18,24)/t10-,11-/m1/s1 |
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| InChIKey | XHACTWIJXNFFCQ-GHMZBOCLSA-N |
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| XLogP | -1.76 |
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| TPSA | 151.26 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 374.39 |
| LogP ≤ 5 | -1.76 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate?
The IUPAC name of ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate (CID 90449537) is ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate is CCOC(=O)[C@@H](CO)NC(=O)C1(C(=O)N[C@H](CO)C(=O)OCC)CCC1.
What is the InChIKey of ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate?
The InChIKey is XHACTWIJXNFFCQ-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H26N2O8/c1-3-25-12(21)10(8-19)17-14(23)16(6-5-7-16)15(24)18-11(9-20)13(22)26-4-2/h10-11,19-20H,3-9H2,1-2H3,(H,17,23)(H,18,24)/t10-,11-/m1/s1.
What are the key properties of ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate?
ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate has a molecular weight of 374.39 g/mol, XLogP of -1.76, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[1-[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]carbamoyl]cyclobutanecarbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 90449537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).