About (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide
(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide (PubChem CID 70662304) has the molecular formula C20H28N4O8S
and a molecular weight of 484.53 g/mol. Its IUPAC name is (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide.
Molecular Properties
| Compound Name | (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide |
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| PubChem CID | 70662304 |
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| Molecular Formula | C20H28N4O8S |
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| Molecular Weight | 484.53 g/mol |
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| Exact Mass | 484.16 |
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| IUPAC Name | (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide |
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| SMILES | CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCOC[C@H]1CO |
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| InChI | InChI=1S/C20H28N4O8S/c1-2-14-15(24-7-9-32-12-17(24)26)4-3-5-16(14)33(29,30)22-18(19(21)27)20(28)23-6-8-31-11-13(23)10-25/h3-5,13,18,22,25H,2,6-12H2,1H3,(H2,21,27)/t13-,18+/m1/s1 |
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| InChIKey | GQUWCXLSBJUNEX-ACJLOTCBSA-N |
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| XLogP | -2.04 |
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| TPSA | 168.57 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 484.53 |
| LogP ≤ 5 | -2.04 |
| H-Bond Donors ≤ 5 | 3 |
| 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 (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide?
The IUPAC name of (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide (CID 70662304) is (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide.
What is the SMILES notation for (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide?
The canonical SMILES for (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide is CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCOC[C@H]1CO.
What is the InChIKey of (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide?
The InChIKey is GQUWCXLSBJUNEX-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H28N4O8S/c1-2-14-15(24-7-9-32-12-17(24)26)4-3-5-16(14)33(29,30)22-18(19(21)27)20(28)23-6-8-31-11-13(23)10-25/h3-5,13,18,22,25H,2,6-12H2,1H3,(H2,21,27)/t13-,18+/m1/s1.
What are the key properties of (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide?
(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide has a molecular weight of 484.53 g/mol, XLogP of -2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-(hydroxymethyl)morpholin-4-yl]-3-oxopropanamide is sourced from PubChem (CID 70662304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).