2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid

C9H11N3O5 — CID 167720862

IUPAC2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid
SMILESCC(=O)NC(Cc1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H11N3O5/c1-4(13)11-6(8(15)16)2-5-3-10-9(17)12-7(5)14/h3,6H,2H2,1H3,(H,11,13)(H,15,16)(H2,10,12,14,17)
InChIKeyAVMVGRACVSQODC-UHFFFAOYSA-N
MW241.20 g/mol
LogP-1.80
Rot. Bonds4

About 2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid

2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid (PubChem CID 167720862) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid
PubChem CID167720862
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid
SMILESCC(=O)NC(Cc1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H11N3O5/c1-4(13)11-6(8(15)16)2-5-3-10-9(17)12-7(5)14/h3,6H,2H2,1H3,(H,11,13)(H,15,16)(H2,10,12,14,17)
InChIKeyAVMVGRACVSQODC-UHFFFAOYSA-N
XLogP-1.80
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid (CID 167720862) is 2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid is CC(=O)NC(Cc1c[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid?
The InChIKey is AVMVGRACVSQODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c1-4(13)11-6(8(15)16)2-5-3-10-9(17)12-7(5)14/h3,6H,2H2,1H3,(H,11,13)(H,15,16)(H2,10,12,14,17).
What are the key properties of 2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid?
2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid has a molecular weight of 241.20 g/mol, XLogP of -1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 167720862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).