2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid

C12H15FN4O6 — CID 58503448

IUPAC2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H15FN4O6/c1-5(14)9(19)15-7(11(21)22)2-3-8(18)17-4-6(13)10(20)16-12(17)23/h4-5,7H,2-3,14H2,1H3,(H,15,19)(H,21,22)(H,16,20,23)
InChIKeyJSIVTIFCPZTKEV-UHFFFAOYSA-N
MW330.27 g/mol
LogP-1.99
Rot. Bonds6

About 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid

2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid (PubChem CID 58503448) has the molecular formula C12H15FN4O6 and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid
PubChem CID58503448
Molecular FormulaC12H15FN4O6
Molecular Weight330.27 g/mol
Exact Mass330.10
IUPAC Name2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid
SMILESCC(N)C(=O)NC(CCC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H15FN4O6/c1-5(14)9(19)15-7(11(21)22)2-3-8(18)17-4-6(13)10(20)16-12(17)23/h4-5,7H,2-3,14H2,1H3,(H,15,19)(H,21,22)(H,16,20,23)
InChIKeyJSIVTIFCPZTKEV-UHFFFAOYSA-N
XLogP-1.99
TPSA164.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid (CID 58503448) is 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid is CC(N)C(=O)NC(CCC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid?
The InChIKey is JSIVTIFCPZTKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O6/c1-5(14)9(19)15-7(11(21)22)2-3-8(18)17-4-6(13)10(20)16-12(17)23/h4-5,7H,2-3,14H2,1H3,(H,15,19)(H,21,22)(H,16,20,23).
What are the key properties of 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid?
2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid has a molecular weight of 330.27 g/mol, XLogP of -1.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 58503448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).