About [(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate
[(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate (PubChem CID 134877512) has the molecular formula C22H24N2O8
and a molecular weight of 444.44 g/mol. Its IUPAC name is [(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate.
Molecular Properties
| Compound Name | [(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate |
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| PubChem CID | 134877512 |
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| Molecular Formula | C22H24N2O8 |
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| Molecular Weight | 444.44 g/mol |
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| Exact Mass | 444.15 |
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| IUPAC Name | [(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate |
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| SMILES | COC(=O)[C@H](CO)NC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C22H24N2O8/c1-30-21(28)17(12-25)23-19(26)18(14-31-20(27)16-10-6-3-7-11-16)24-22(29)32-13-15-8-4-2-5-9-15/h2-11,17-18,25H,12-14H2,1H3,(H,23,26)(H,24,29)/t17-,18-/m0/s1 |
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| InChIKey | YJHWOEVIIOVMRM-ROUUACIJSA-N |
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| XLogP | 0.79 |
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| TPSA | 140.26 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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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 | 444.44 |
| LogP ≤ 5 | 0.79 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate?
The IUPAC name of [(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate (CID 134877512) is [(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate.
What is the SMILES notation for [(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate?
The canonical SMILES for [(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate is COC(=O)[C@H](CO)NC(=O)[C@H](COC(=O)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate?
The InChIKey is YJHWOEVIIOVMRM-ROUUACIJSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-30-21(28)17(12-25)23-19(26)18(14-31-20(27)16-10-6-3-7-11-16)24-22(29)32-13-15-8-4-2-5-9-15/h2-11,17-18,25H,12-14H2,1H3,(H,23,26)(H,24,29)/t17-,18-/m0/s1.
What are the key properties of [(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate?
[(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate has a molecular weight of 444.44 g/mol, XLogP of 0.79, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl] benzoate is sourced from PubChem (CID 134877512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).