About methyl (2S,3R)-2-benzamido-3-hydroxybutanoate
methyl (2S,3R)-2-benzamido-3-hydroxybutanoate (PubChem CID 736181) has the molecular formula C12H15NO4
and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl (2S,3R)-2-benzamido-3-hydroxybutanoate.
Molecular Properties
| Compound Name | methyl (2S,3R)-2-benzamido-3-hydroxybutanoate |
|---|
| PubChem CID | 736181 |
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| Molecular Formula | C12H15NO4 |
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| Molecular Weight | 237.25 g/mol |
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| Exact Mass | 237.10 |
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| IUPAC Name | methyl (2S,3R)-2-benzamido-3-hydroxybutanoate |
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| SMILES | COC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)O |
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| InChI | InChI=1S/C12H15NO4/c1-8(14)10(12(16)17-2)13-11(15)9-6-4-3-5-7-9/h3-8,10,14H,1-2H3,(H,13,15)/t8-,10+/m1/s1 |
|---|
| InChIKey | KHOWDUMYRBCHAC-SCZZXKLOSA-N |
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| XLogP | 0.34 |
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| TPSA | 75.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 17 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 237.25 |
| LogP ≤ 5 | 0.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S,3R)-2-benzamido-3-hydroxybutanoate?
The IUPAC name of methyl (2S,3R)-2-benzamido-3-hydroxybutanoate (CID 736181) is methyl (2S,3R)-2-benzamido-3-hydroxybutanoate.
What is the SMILES notation for methyl (2S,3R)-2-benzamido-3-hydroxybutanoate?
The canonical SMILES for methyl (2S,3R)-2-benzamido-3-hydroxybutanoate is COC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-2-benzamido-3-hydroxybutanoate?
The InChIKey is KHOWDUMYRBCHAC-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)10(12(16)17-2)13-11(15)9-6-4-3-5-7-9/h3-8,10,14H,1-2H3,(H,13,15)/t8-,10+/m1/s1.
What are the key properties of methyl (2S,3R)-2-benzamido-3-hydroxybutanoate?
methyl (2S,3R)-2-benzamido-3-hydroxybutanoate has a molecular weight of 237.25 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-benzamido-3-hydroxybutanoate is sourced from PubChem (CID 736181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).