About (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
(2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (PubChem CID 24827312) has the molecular formula C22H33N2O6P
and a molecular weight of 452.49 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid |
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| PubChem CID | 24827312 |
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| Molecular Formula | C22H33N2O6P |
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| Molecular Weight | 452.49 g/mol |
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| Exact Mass | 452.21 |
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| IUPAC Name | (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid |
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| SMILES | CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O |
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| InChI | InChI=1S/C22H33N2O6P/c1-15(2)12-19(23-16(3)25)21(26)24-11-7-10-20(24)31(29,30)14-18(22(27)28)13-17-8-5-4-6-9-17/h4-6,8-9,15,18-20H,7,10-14H2,1-3H3,(H,23,25)(H,27,28)(H,29,30)/t18-,19+,20+/m1/s1 |
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| InChIKey | DGMLSHVZZKUDPN-AABGKKOBSA-N |
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| XLogP | 2.70 |
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| TPSA | 124.01 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 31 |
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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 | 452.49 |
| LogP ≤ 5 | 2.70 |
| H-Bond Donors ≤ 5 | 3 |
| 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-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (CID 24827312) is (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The InChIKey is DGMLSHVZZKUDPN-AABGKKOBSA-N. The full InChI is InChI=1S/C22H33N2O6P/c1-15(2)12-19(23-16(3)25)21(26)24-11-7-10-20(24)31(29,30)14-18(22(27)28)13-17-8-5-4-6-9-17/h4-6,8-9,15,18-20H,7,10-14H2,1-3H3,(H,23,25)(H,27,28)(H,29,30)/t18-,19+,20+/m1/s1.
What are the key properties of (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
(2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid has a molecular weight of 452.49 g/mol, XLogP of 2.70, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 24827312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).