About (2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
(2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (PubChem CID 24827784) has the molecular formula C26H35N2O6P
and a molecular weight of 502.55 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid |
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| PubChem CID | 24827784 |
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| Molecular Formula | C26H35N2O6P |
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| Molecular Weight | 502.55 g/mol |
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| Exact Mass | 502.22 |
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| IUPAC Name | (2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid |
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| SMILES | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O |
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| InChI | InChI=1S/C26H35N2O6P/c1-18(2)14-23(27-19(3)29)25(30)28-24(16-21-12-8-5-9-13-21)35(33,34)17-22(26(31)32)15-20-10-6-4-7-11-20/h4-13,18,22-24H,14-17H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t22-,23+,24+/m1/s1 |
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| InChIKey | GRMCSCYPDCPNRA-SGNDLWITSA-N |
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| XLogP | 3.44 |
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| TPSA | 132.80 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.55 |
| LogP ≤ 5 | 3.44 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (CID 24827784) is (2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The InChIKey is GRMCSCYPDCPNRA-SGNDLWITSA-N. The full InChI is InChI=1S/C26H35N2O6P/c1-18(2)14-23(27-19(3)29)25(30)28-24(16-21-12-8-5-9-13-21)35(33,34)17-22(26(31)32)15-20-10-6-4-7-11-20/h4-13,18,22-24H,14-17H2,1-3H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/t22-,23+,24+/m1/s1.
What are the key properties of (2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
(2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid has a molecular weight of 502.55 g/mol, XLogP of 3.44, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 24827784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).