About (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide
(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide (PubChem CID 70662279) has the molecular formula C19H25FN4O6S
and a molecular weight of 456.50 g/mol. Its IUPAC name is (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide.
Molecular Properties
| Compound Name | (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide |
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| PubChem CID | 70662279 |
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| Molecular Formula | C19H25FN4O6S |
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| Molecular Weight | 456.50 g/mol |
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| Exact Mass | 456.15 |
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| IUPAC Name | (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide |
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| SMILES | CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CC[C@@H](F)C1 |
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| InChI | InChI=1S/C19H25FN4O6S/c1-2-13-14(24-8-9-30-11-16(24)25)4-3-5-15(13)31(28,29)22-17(18(21)26)19(27)23-7-6-12(20)10-23/h3-5,12,17,22H,2,6-11H2,1H3,(H2,21,26)/t12-,17+/m1/s1 |
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| InChIKey | ADNCJDFWPCBPKQ-PXAZEXFGSA-N |
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| XLogP | -0.69 |
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| TPSA | 139.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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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 | 456.50 |
| LogP ≤ 5 | -0.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide?
The IUPAC name of (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide (CID 70662279) is (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide.
What is the SMILES notation for (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide?
The canonical SMILES for (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide is CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CC[C@@H](F)C1.
What is the InChIKey of (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide?
The InChIKey is ADNCJDFWPCBPKQ-PXAZEXFGSA-N. The full InChI is InChI=1S/C19H25FN4O6S/c1-2-13-14(24-8-9-30-11-16(24)25)4-3-5-15(13)31(28,29)22-17(18(21)26)19(27)23-7-6-12(20)10-23/h3-5,12,17,22H,2,6-11H2,1H3,(H2,21,26)/t12-,17+/m1/s1.
What are the key properties of (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide?
(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide has a molecular weight of 456.50 g/mol, XLogP of -0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-fluoropyrrolidin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 70662279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).