About (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid
(2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid (PubChem CID 176907793) has the molecular formula C31H35NO7
and a molecular weight of 533.62 g/mol. Its IUPAC name is (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid.
Molecular Properties
| Compound Name | (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid |
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| PubChem CID | 176907793 |
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| Molecular Formula | C31H35NO7 |
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| Molecular Weight | 533.62 g/mol |
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| Exact Mass | 533.24 |
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| IUPAC Name | (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid |
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| SMILES | COc1ccc(C=Cc2cc(OC)cc(OCc3ccc(OCC(=O)[C@](N)(CC(C)C)C(=O)O)cc3)c2)cc1 |
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| InChI | InChI=1S/C31H35NO7/c1-21(2)18-31(32,30(34)35)29(33)20-39-26-13-9-23(10-14-26)19-38-28-16-24(15-27(17-28)37-4)6-5-22-7-11-25(36-3)12-8-22/h5-17,21H,18-20,32H2,1-4H3,(H,34,35)/t31-/m1/s1 |
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| InChIKey | WGHMZLHDPHIOEU-WJOKGBTCSA-N |
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| XLogP | 5.23 |
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| TPSA | 117.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.62 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid (CID 176907793) is (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid is COc1ccc(C=Cc2cc(OC)cc(OCc3ccc(OCC(=O)[C@](N)(CC(C)C)C(=O)O)cc3)c2)cc1.
What is the InChIKey of (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid?
The InChIKey is WGHMZLHDPHIOEU-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H35NO7/c1-21(2)18-31(32,30(34)35)29(33)20-39-26-13-9-23(10-14-26)19-38-28-16-24(15-27(17-28)37-4)6-5-22-7-11-25(36-3)12-8-22/h5-17,21H,18-20,32H2,1-4H3,(H,34,35)/t31-/m1/s1.
What are the key properties of (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid?
(2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid has a molecular weight of 533.62 g/mol, XLogP of 5.23, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[2-[4-[[3-methoxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]methyl]phenoxy]acetyl]-4-methylpentanoic acid is sourced from PubChem (CID 176907793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).