About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 10164273) has the molecular formula C28H35N5O4
and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid |
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| PubChem CID | 10164273 |
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| Molecular Formula | C28H35N5O4 |
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| Molecular Weight | 505.62 g/mol |
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| Exact Mass | 505.27 |
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| IUPAC Name | (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid |
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| SMILES | CCCN(CC)c1ncc(-c2ccccc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1 |
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| InChI | InChI=1S/C28H35N5O4/c1-6-16-33(7-2)27-29-18-23(22-11-9-8-10-19(22)3)25(31-27)30-24(26(34)35)17-20-12-14-21(15-13-20)37-28(36)32(4)5/h8-15,18,24H,6-7,16-17H2,1-5H3,(H,34,35)(H,29,30,31)/t24-/m0/s1 |
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| InChIKey | GERYTDGNULKRJC-DEOSSOPVSA-N |
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| XLogP | 4.86 |
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| TPSA | 107.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.62 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid (CID 10164273) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid is CCCN(CC)c1ncc(-c2ccccc2C)c(N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(=O)O)n1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is GERYTDGNULKRJC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-6-16-33(7-2)27-29-18-23(22-11-9-8-10-19(22)3)25(31-27)30-24(26(34)35)17-20-12-14-21(15-13-20)37-28(36)32(4)5/h8-15,18,24H,6-7,16-17H2,1-5H3,(H,34,35)(H,29,30,31)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 505.62 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[2-[ethyl(propyl)amino]-5-(2-methylphenyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 10164273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).