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

C12H17N3O5 — CID 79806622

IUPAC2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-12(4-2,10(18)19)15-9(17)6-7-5-8(16)14-11(20)13-7/h5H,3-4,6H2,1-2H3,(H,15,17)(H,18,19)(H2,13,14,16,20)
InChIKeyAXAFICBFGFWARW-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.63
Rot. Bonds6

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

2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-ethylbutanoic acid (PubChem CID 79806622) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-ethylbutanoic acid
PubChem CID79806622
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-12(4-2,10(18)19)15-9(17)6-7-5-8(16)14-11(20)13-7/h5H,3-4,6H2,1-2H3,(H,15,17)(H,18,19)(H2,13,14,16,20)
InChIKeyAXAFICBFGFWARW-UHFFFAOYSA-N
XLogP-0.63
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.63
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-ethylbutanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-ethylbutanoic acid (CID 79806622) is 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-ethylbutanoic acid is CCC(CC)(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-ethylbutanoic acid?
The InChIKey is AXAFICBFGFWARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-12(4-2,10(18)19)15-9(17)6-7-5-8(16)14-11(20)13-7/h5H,3-4,6H2,1-2H3,(H,15,17)(H,18,19)(H2,13,14,16,20).
What are the key properties of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-ethylbutanoic acid?
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-2-ethylbutanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.63, 6 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-ethylbutanoic acid is sourced from PubChem (CID 79806622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).