About [(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
[(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (PubChem CID 172997243) has the molecular formula C18H35AsN2O5P+
and a molecular weight of 465.38 g/mol. Its IUPAC name is [(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.
Molecular Properties
| Compound Name | [(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium |
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| PubChem CID | 172997243 |
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| Molecular Formula | C18H35AsN2O5P+ |
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| Molecular Weight | 465.38 g/mol |
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| Exact Mass | 465.15 |
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| IUPAC Name | [(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium |
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| SMILES | CC(C)[C@H](N)C(=O)[AsH][C@@H](C)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O |
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| InChI | InChI=1S/C18H34AsN2O5P/c1-11(2)16(20)17(23)19-12(3)18(24)21-10-14(22)9-15(27(25)26)13-7-5-4-6-8-13/h11-16,19,22H,4-10,20H2,1-3H3,(H-,21,24,25,26)/p+1/t12-,14+,15?,16-/m0/s1 |
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| InChIKey | YRICPGGZZMCSMY-WRFLBERSSA-O |
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| XLogP | 1.29 |
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| TPSA | 129.72 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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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 | 465.38 |
| LogP ≤ 5 | 1.29 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The IUPAC name of [(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (CID 172997243) is [(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The canonical SMILES for [(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is CC(C)[C@H](N)C(=O)[AsH][C@@H](C)C(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O.
What is the InChIKey of [(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The InChIKey is YRICPGGZZMCSMY-WRFLBERSSA-O. The full InChI is InChI=1S/C18H34AsN2O5P/c1-11(2)16(20)17(23)19-12(3)18(24)21-10-14(22)9-15(27(25)26)13-7-5-4-6-8-13/h11-16,19,22H,4-10,20H2,1-3H3,(H-,21,24,25,26)/p+1/t12-,14+,15?,16-/m0/s1.
What are the key properties of [(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
[(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium has a molecular weight of 465.38 g/mol, XLogP of 1.29, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[[(2S)-2-[(2S)-2-amino-3-methylbutanoyl]arsanylpropanoyl]amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 172997243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).