About [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
[(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (PubChem CID 11661400) has the molecular formula C18H36N3O5P
and a molecular weight of 405.48 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.
Molecular Properties
| Compound Name | [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid |
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| PubChem CID | 11661400 |
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| Molecular Formula | C18H36N3O5P |
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| Molecular Weight | 405.48 g/mol |
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| Exact Mass | 405.24 |
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| IUPAC Name | [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid |
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| SMILES | CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1 |
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| InChI | InChI=1S/C18H36N3O5P/c1-12(2)16(19)18(24)21-13(3)17(23)20-9-15(22)11-27(25,26)10-14-7-5-4-6-8-14/h12-16,22H,4-11,19H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t13-,15+,16-/m0/s1 |
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| InChIKey | WHLSTIKVEOMYQI-IMJJTQAJSA-N |
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| XLogP | 0.80 |
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| TPSA | 141.75 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 27 |
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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 | 405.48 |
| LogP ≤ 5 | 0.80 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The IUPAC name of [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid (CID 11661400) is [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid.
What is the SMILES notation for [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The canonical SMILES for [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NC[C@@H](O)CP(=O)(O)CC1CCCCC1.
What is the InChIKey of [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
The InChIKey is WHLSTIKVEOMYQI-IMJJTQAJSA-N. The full InChI is InChI=1S/C18H36N3O5P/c1-12(2)16(19)18(24)21-13(3)17(23)20-9-15(22)11-27(25,26)10-14-7-5-4-6-8-14/h12-16,22H,4-11,19H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t13-,15+,16-/m0/s1.
What are the key properties of [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid?
[(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid has a molecular weight of 405.48 g/mol, XLogP of 0.80, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid is sourced from PubChem (CID 11661400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).