About (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid
(2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid (PubChem CID 68854110) has the molecular formula C31H35F2NO5
and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid |
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| PubChem CID | 68854110 |
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| Molecular Formula | C31H35F2NO5 |
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| Molecular Weight | 539.62 g/mol |
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| Exact Mass | 539.25 |
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| IUPAC Name | (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid |
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| SMILES | CCO[C@@](CC)(Cc1ccc(OCC(=O)N(Cc2ccc(CC)cc2)Cc2ccc(F)cc2F)cc1)C(=O)O |
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| InChI | InChI=1S/C31H35F2NO5/c1-4-22-7-9-24(10-8-22)19-34(20-25-13-14-26(32)17-28(25)33)29(35)21-38-27-15-11-23(12-16-27)18-31(5-2,30(36)37)39-6-3/h7-17H,4-6,18-21H2,1-3H3,(H,36,37)/t31-/m0/s1 |
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| InChIKey | OJCBDHJKPZRSIB-HKBQPEDESA-N |
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| XLogP | 5.95 |
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| TPSA | 76.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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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 | 539.62 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid?
The IUPAC name of (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid (CID 68854110) is (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid is CCO[C@@](CC)(Cc1ccc(OCC(=O)N(Cc2ccc(CC)cc2)Cc2ccc(F)cc2F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid?
The InChIKey is OJCBDHJKPZRSIB-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35F2NO5/c1-4-22-7-9-24(10-8-22)19-34(20-25-13-14-26(32)17-28(25)33)29(35)21-38-27-15-11-23(12-16-27)18-31(5-2,30(36)37)39-6-3/h7-17H,4-6,18-21H2,1-3H3,(H,36,37)/t31-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid?
(2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid has a molecular weight of 539.62 g/mol, XLogP of 5.95, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid is sourced from PubChem (CID 68854110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).