2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H10F3N3O5 — CID 79788551

IUPAC2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Cn1ccc(=O)[nH]c1=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H10F3N3O5/c1-9(7(19)20,10(11,12)13)15-6(18)4-16-3-2-5(17)14-8(16)21/h2-3H,4H2,1H3,(H,15,18)(H,19,20)(H,14,17,21)
InChIKeyQVOADEYVAVLLCX-UHFFFAOYSA-N
MW309.20 g/mol
LogP-0.94
Rot. Bonds4

About 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788551) has the molecular formula C10H10F3N3O5 and a molecular weight of 309.20 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788551
Molecular FormulaC10H10F3N3O5
Molecular Weight309.20 g/mol
Exact Mass309.06
IUPAC Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)Cn1ccc(=O)[nH]c1=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H10F3N3O5/c1-9(7(19)20,10(11,12)13)15-6(18)4-16-3-2-5(17)14-8(16)21/h2-3H,4H2,1H3,(H,15,18)(H,19,20)(H,14,17,21)
InChIKeyQVOADEYVAVLLCX-UHFFFAOYSA-N
XLogP-0.94
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788551) is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)Cn1ccc(=O)[nH]c1=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is QVOADEYVAVLLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O5/c1-9(7(19)20,10(11,12)13)15-6(18)4-16-3-2-5(17)14-8(16)21/h2-3H,4H2,1H3,(H,15,18)(H,19,20)(H,14,17,21).
What are the key properties of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 309.20 g/mol, XLogP of -0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).