2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid

C20H30FN3O6 — CID 58503441

IUPAC2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C20H30FN3O6/c1-2-3-4-5-6-7-8-9-10-11-16(25)22-15(19(28)29)12-17(26)24-13-14(21)18(27)23-20(24)30/h13,15H,2-12H2,1H3,(H,22,25)(H,28,29)(H,23,27,30)
InChIKeyQXOUOUQQECJZJC-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.20
Rot. Bonds14

About 2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid

2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid (PubChem CID 58503441) has the molecular formula C20H30FN3O6 and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid
PubChem CID58503441
Molecular FormulaC20H30FN3O6
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC Name2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid
SMILESCCCCCCCCCCCC(=O)NC(CC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C20H30FN3O6/c1-2-3-4-5-6-7-8-9-10-11-16(25)22-15(19(28)29)12-17(26)24-13-14(21)18(27)23-20(24)30/h13,15H,2-12H2,1H3,(H,22,25)(H,28,29)(H,23,27,30)
InChIKeyQXOUOUQQECJZJC-UHFFFAOYSA-N
XLogP2.20
TPSA138.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid (CID 58503441) is 2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid is CCCCCCCCCCCC(=O)NC(CC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid?
The InChIKey is QXOUOUQQECJZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O6/c1-2-3-4-5-6-7-8-9-10-11-16(25)22-15(19(28)29)12-17(26)24-13-14(21)18(27)23-20(24)30/h13,15H,2-12H2,1H3,(H,22,25)(H,28,29)(H,23,27,30).
What are the key properties of 2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid?
2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid has a molecular weight of 427.47 g/mol, XLogP of 2.20, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecanoylamino)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 58503441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).