2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid

C11H15N3O5 — CID 43354050

IUPAC2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-6(2)9(10(17)18)12-8(16)5-14-4-3-7(15)13-11(14)19/h3-4,6,9H,5H2,1-2H3,(H,12,16)(H,17,18)(H,13,15,19)
InChIKeyWVTVWZOSEPATDK-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.24
Rot. Bonds5

About 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid

2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 43354050) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID43354050
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-6(2)9(10(17)18)12-8(16)5-14-4-3-7(15)13-11(14)19/h3-4,6,9H,5H2,1-2H3,(H,12,16)(H,17,18)(H,13,15,19)
InChIKeyWVTVWZOSEPATDK-UHFFFAOYSA-N
XLogP-1.24
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid (CID 43354050) is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is WVTVWZOSEPATDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-6(2)9(10(17)18)12-8(16)5-14-4-3-7(15)13-11(14)19/h3-4,6,9H,5H2,1-2H3,(H,12,16)(H,17,18)(H,13,15,19).
What are the key properties of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43354050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).