About [4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid
[4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid (PubChem CID 139335667) has the molecular formula C23H32N2O9P2
and a molecular weight of 542.46 g/mol. Its IUPAC name is [4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid.
Molecular Properties
| Compound Name | [4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid |
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| PubChem CID | 139335667 |
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| Molecular Formula | C23H32N2O9P2 |
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| Molecular Weight | 542.46 g/mol |
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| Exact Mass | 542.16 |
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| IUPAC Name | [4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid |
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| SMILES | CN[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)CCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(C)=O |
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| InChI | InChI=1S/C23H32N2O9P2/c1-16(26)21(13-18-7-9-20(10-8-18)34-36(31,32)33)25-12-11-23(27)22(24-2)14-17-3-5-19(6-4-17)15-35(28,29)30/h3-10,21-22,24-25H,11-15H2,1-2H3,(H2,28,29,30)(H2,31,32,33)/t21-,22-/m0/s1 |
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| InChIKey | YBNGILUFSGBRQH-VXKWHMMOSA-N |
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| XLogP | 1.72 |
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| TPSA | 182.49 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.46 |
| LogP ≤ 5 | 1.72 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid (CID 139335667) is [4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid is CN[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)CCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(C)=O.
What is the InChIKey of [4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid?
The InChIKey is YBNGILUFSGBRQH-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H32N2O9P2/c1-16(26)21(13-18-7-9-20(10-8-18)34-36(31,32)33)25-12-11-23(27)22(24-2)14-17-3-5-19(6-4-17)15-35(28,29)30/h3-10,21-22,24-25H,11-15H2,1-2H3,(H2,28,29,30)(H2,31,32,33)/t21-,22-/m0/s1.
What are the key properties of [4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid?
[4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid has a molecular weight of 542.46 g/mol, XLogP of 1.72, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(methylamino)-3-oxo-5-[[(2S)-3-oxo-1-(4-phosphonooxyphenyl)butan-2-yl]amino]pentyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 139335667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).