About 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid
2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid (PubChem CID 118872790) has the molecular formula C27H27F2NO5S
and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid |
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| PubChem CID | 118872790 |
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| Molecular Formula | C27H27F2NO5S |
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| Molecular Weight | 515.58 g/mol |
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| Exact Mass | 515.16 |
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| IUPAC Name | 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid |
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| SMILES | COC(C)C(NCC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1 |
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| InChI | InChI=1S/C27H27F2NO5S/c1-16(34-2)26(30-14-25(31)32)27(33)19-6-4-5-17(11-19)15-35-20-9-7-18(8-10-20)21-12-22(28)23(29)13-24(21)36-3/h4-13,16,26,30H,14-15H2,1-3H3,(H,31,32) |
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| InChIKey | KKZWZKMGDYWDEO-UHFFFAOYSA-N |
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| XLogP | 5.19 |
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| TPSA | 84.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.58 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid (CID 118872790) is 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid is COC(C)C(NCC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1.
What is the InChIKey of 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid?
The InChIKey is KKZWZKMGDYWDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO5S/c1-16(34-2)26(30-14-25(31)32)27(33)19-6-4-5-17(11-19)15-35-20-9-7-18(8-10-20)21-12-22(28)23(29)13-24(21)36-3/h4-13,16,26,30H,14-15H2,1-3H3,(H,31,32).
What are the key properties of 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid?
2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid has a molecular weight of 515.58 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]phenyl]-3-methoxy-1-oxobutan-2-yl]amino]acetic acid is sourced from PubChem (CID 118872790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).