2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid

C10H12FN3O5 — CID 54458821

IUPAC2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)N(C)C(C)(C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H12FN3O5/c1-5(15)13(3)10(2,8(17)18)14-4-6(11)7(16)12-9(14)19/h4H,1-3H3,(H,17,18)(H,12,16,19)
InChIKeyXADPJCTXBYCZBS-UHFFFAOYSA-N
MW273.22 g/mol
LogP-1.09
Rot. Bonds3

About 2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid

2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 54458821) has the molecular formula C10H12FN3O5 and a molecular weight of 273.22 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID54458821
Molecular FormulaC10H12FN3O5
Molecular Weight273.22 g/mol
Exact Mass273.08
IUPAC Name2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)N(C)C(C)(C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C10H12FN3O5/c1-5(15)13(3)10(2,8(17)18)14-4-6(11)7(16)12-9(14)19/h4H,1-3H3,(H,17,18)(H,12,16,19)
InChIKeyXADPJCTXBYCZBS-UHFFFAOYSA-N
XLogP-1.09
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 54458821) is 2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid is CC(=O)N(C)C(C)(C(=O)O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is XADPJCTXBYCZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O5/c1-5(15)13(3)10(2,8(17)18)14-4-6(11)7(16)12-9(14)19/h4H,1-3H3,(H,17,18)(H,12,16,19).
What are the key properties of 2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 273.22 g/mol, XLogP of -1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 54458821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).