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

C12H13FN4O7 — CID 58836452

IUPAC2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid
SMILESCC(N)C(=O)NC(CC(=O)C(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H13FN4O7/c1-4(14)8(19)15-6(11(22)23)2-7(18)10(21)17-3-5(13)9(20)16-12(17)24/h3-4,6H,2,14H2,1H3,(H,15,19)(H,22,23)(H,16,20,24)
InChIKeyPJRIDLHBXNTXRR-UHFFFAOYSA-N
MW344.26 g/mol
LogP-2.81
Rot. Bonds6

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

2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid (PubChem CID 58836452) has the molecular formula C12H13FN4O7 and a molecular weight of 344.26 g/mol. Its IUPAC name is 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid.

Molecular Properties

Compound Name2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid
PubChem CID58836452
Molecular FormulaC12H13FN4O7
Molecular Weight344.26 g/mol
Exact Mass344.08
IUPAC Name2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid
SMILESCC(N)C(=O)NC(CC(=O)C(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H13FN4O7/c1-4(14)8(19)15-6(11(22)23)2-7(18)10(21)17-3-5(13)9(20)16-12(17)24/h3-4,6H,2,14H2,1H3,(H,15,19)(H,22,23)(H,16,20,24)
InChIKeyPJRIDLHBXNTXRR-UHFFFAOYSA-N
XLogP-2.81
TPSA181.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 5-2.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid?
The IUPAC name of 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid (CID 58836452) is 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid.
What is the SMILES notation for 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid?
The canonical SMILES for 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid is CC(N)C(=O)NC(CC(=O)C(=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)-4,5-dioxopentanoic acid?
The InChIKey is PJRIDLHBXNTXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O7/c1-4(14)8(19)15-6(11(22)23)2-7(18)10(21)17-3-5(13)9(20)16-12(17)24/h3-4,6H,2,14H2,1H3,(H,15,19)(H,22,23)(H,16,20,24).
What are the key properties of 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid?
2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid has a molecular weight of 344.26 g/mol, XLogP of -2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoylamino)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4,5-dioxopentanoic acid is sourced from PubChem (CID 58836452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).