2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid

C11H15N3O5 — CID 79792342

IUPAC2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-3-11(2,9(17)18)14-8(16)5-6-4-7(15)13-10(19)12-6/h4H,3,5H2,1-2H3,(H,14,16)(H,17,18)(H2,12,13,15,19)
InChIKeyAQDUUJKHTWEPDE-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.02
Rot. Bonds5

About 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid

2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid (PubChem CID 79792342) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid
PubChem CID79792342
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-3-11(2,9(17)18)14-8(16)5-6-4-7(15)13-10(19)12-6/h4H,3,5H2,1-2H3,(H,14,16)(H,17,18)(H2,12,13,15,19)
InChIKeyAQDUUJKHTWEPDE-UHFFFAOYSA-N
XLogP-1.02
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid (CID 79792342) is 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid?
The InChIKey is AQDUUJKHTWEPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-3-11(2,9(17)18)14-8(16)5-6-4-7(15)13-10(19)12-6/h4H,3,5H2,1-2H3,(H,14,16)(H,17,18)(H2,12,13,15,19).
What are the key properties of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid?
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79792342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).