3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid

C11H16N2O5 — CID 54101436

IUPAC3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid
SMILESCCC(C)n1c(O)c(CCC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O5/c1-3-6(2)13-10(17)7(4-5-8(14)15)9(16)12-11(13)18/h6,17H,3-5H2,1-2H3,(H,14,15)(H,12,16,18)
InChIKeyNATQDZPIIODGJF-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.23
Rot. Bonds5

About 3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid

3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid (PubChem CID 54101436) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid
PubChem CID54101436
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid
SMILESCCC(C)n1c(O)c(CCC(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O5/c1-3-6(2)13-10(17)7(4-5-8(14)15)9(16)12-11(13)18/h6,17H,3-5H2,1-2H3,(H,14,15)(H,12,16,18)
InChIKeyNATQDZPIIODGJF-UHFFFAOYSA-N
XLogP0.23
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid (CID 54101436) is 3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid is CCC(C)n1c(O)c(CCC(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid?
The InChIKey is NATQDZPIIODGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-3-6(2)13-10(17)7(4-5-8(14)15)9(16)12-11(13)18/h6,17H,3-5H2,1-2H3,(H,14,15)(H,12,16,18).
What are the key properties of 3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid?
3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid has a molecular weight of 256.26 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butan-2-yl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 54101436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).