3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid

C10H10F3N3O4 — CID 79795650

IUPAC3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
SMILESCC(NC(=O)Cn1cccnc1=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H10F3N3O4/c1-9(7(18)19,10(11,12)13)15-6(17)5-16-4-2-3-14-8(16)20/h2-4H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyBLEYZKBYTMMISR-UHFFFAOYSA-N
MW293.20 g/mol
LogP-0.23
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid (PubChem CID 79795650) has the molecular formula C10H10F3N3O4 and a molecular weight of 293.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
PubChem CID79795650
Molecular FormulaC10H10F3N3O4
Molecular Weight293.20 g/mol
Exact Mass293.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
SMILESCC(NC(=O)Cn1cccnc1=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H10F3N3O4/c1-9(7(18)19,10(11,12)13)15-6(17)5-16-4-2-3-14-8(16)20/h2-4H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyBLEYZKBYTMMISR-UHFFFAOYSA-N
XLogP-0.23
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid (CID 79795650) is 3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid is CC(NC(=O)Cn1cccnc1=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid?
The InChIKey is BLEYZKBYTMMISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O4/c1-9(7(18)19,10(11,12)13)15-6(17)5-16-4-2-3-14-8(16)20/h2-4H,5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid has a molecular weight of 293.20 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 79795650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).