About (2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid
(2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 71719738) has the molecular formula C26H36N2O6Si
and a molecular weight of 500.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid |
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| PubChem CID | 71719738 |
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| Molecular Formula | C26H36N2O6Si |
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| Molecular Weight | 500.67 g/mol |
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| Exact Mass | 500.23 |
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| IUPAC Name | (2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid |
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| SMILES | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[Si](O)(O)CNC(=O)CCc1ccccc1)C(=O)O |
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| InChI | InChI=1S/C26H36N2O6Si/c1-19(2)15-23(26(31)32)28-25(30)22(16-21-11-7-4-8-12-21)17-35(33,34)18-27-24(29)14-13-20-9-5-3-6-10-20/h3-12,19,22-23,33-34H,13-18H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t22-,23+/m1/s1 |
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| InChIKey | KLBBIKQZXPGRDK-PKTZIBPZSA-N |
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| XLogP | 2.18 |
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| TPSA | 135.96 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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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 | 500.67 |
| LogP ≤ 5 | 2.18 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid (CID 71719738) is (2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[Si](O)(O)CNC(=O)CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is KLBBIKQZXPGRDK-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H36N2O6Si/c1-19(2)15-23(26(31)32)28-25(30)22(16-21-11-7-4-8-12-21)17-35(33,34)18-27-24(29)14-13-20-9-5-3-6-10-20/h3-12,19,22-23,33-34H,13-18H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)/t22-,23+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 500.67 g/mol, XLogP of 2.18, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-benzyl-3-[dihydroxy-[(3-phenylpropanoylamino)methyl]silyl]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 71719738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).