About [(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate
[(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate (PubChem CID 58357072) has the molecular formula C26H31NO8
and a molecular weight of 485.53 g/mol. Its IUPAC name is [(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate.
Molecular Properties
| Compound Name | [(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate |
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| PubChem CID | 58357072 |
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| Molecular Formula | C26H31NO8 |
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| Molecular Weight | 485.53 g/mol |
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| Exact Mass | 485.20 |
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| IUPAC Name | [(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate |
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| SMILES | C=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(O)COC(=O)c1cccc(Oc2ccccc2)c1 |
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| InChI | InChI=1S/C26H31NO8/c1-5-14-32-25(31)27-21(16-23(29)35-26(2,3)4)22(28)17-33-24(30)18-10-9-13-20(15-18)34-19-11-7-6-8-12-19/h5-13,15,21-22,28H,1,14,16-17H2,2-4H3,(H,27,31)/t21-,22?/m0/s1 |
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| InChIKey | VUBCXXSHQUNVFT-HMTLIYDFSA-N |
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| XLogP | 4.01 |
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| TPSA | 120.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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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 | 485.53 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate?
The IUPAC name of [(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate (CID 58357072) is [(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate.
What is the SMILES notation for [(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate?
The canonical SMILES for [(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate is C=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(O)COC(=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate?
The InChIKey is VUBCXXSHQUNVFT-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H31NO8/c1-5-14-32-25(31)27-21(16-23(29)35-26(2,3)4)22(28)17-33-24(30)18-10-9-13-20(15-18)34-19-11-7-6-8-12-19/h5-13,15,21-22,28H,1,14,16-17H2,2-4H3,(H,27,31)/t21-,22?/m0/s1.
What are the key properties of [(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate?
[(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate has a molecular weight of 485.53 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxo-3-(prop-2-enoxycarbonylamino)pentyl] 3-phenoxybenzoate is sourced from PubChem (CID 58357072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).