About (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid
(3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (PubChem CID 175562769) has the molecular formula C25H27N3O5
and a molecular weight of 449.51 g/mol. Its IUPAC name is (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid |
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| PubChem CID | 175562769 |
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| Molecular Formula | C25H27N3O5 |
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| Molecular Weight | 449.51 g/mol |
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| Exact Mass | 449.20 |
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| IUPAC Name | (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid |
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| SMILES | Cc1cc(-c2ccccc2C)c(C)c([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(C)c2=O)c1 |
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| InChI | InChI=1S/C25H27N3O5/c1-14-11-18(17-8-6-5-7-15(17)2)16(3)19(12-14)20(13-22(30)31)26-25(33)27-23-21(29)9-10-28(4)24(23)32/h5-12,20,29H,13H2,1-4H3,(H,30,31)(H2,26,27,33)/t20-/m0/s1 |
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| InChIKey | FUHKLOJYJBMCTQ-FQEVSTJZSA-N |
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| XLogP | 4.02 |
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| TPSA | 120.66 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 449.51 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The IUPAC name of (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid (CID 175562769) is (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The canonical SMILES for (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is Cc1cc(-c2ccccc2C)c(C)c([C@H](CC(=O)O)NC(=O)Nc2c(O)ccn(C)c2=O)c1.
What is the InChIKey of (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
The InChIKey is FUHKLOJYJBMCTQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-14-11-18(17-8-6-5-7-15(17)2)16(3)19(12-14)20(13-22(30)31)26-25(33)27-23-21(29)9-10-28(4)24(23)32/h5-12,20,29H,13H2,1-4H3,(H,30,31)(H2,26,27,33)/t20-/m0/s1.
What are the key properties of (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid?
(3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid has a molecular weight of 449.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2,5-dimethyl-3-(2-methylphenyl)phenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 175562769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).