2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid

C11H15N3O5 — CID 43354113

IUPAC2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-5(2)9(10(17)18)13-7(15)3-6-4-8(16)14-11(19)12-6/h4-5,9H,3H2,1-2H3,(H,13,15)(H,17,18)(H2,12,14,16,19)
InChIKeyWUVOKXLEBCCWAY-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.17
Rot. Bonds5

About 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid

2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 43354113) 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]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID43354113
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-5(2)9(10(17)18)13-7(15)3-6-4-8(16)14-11(19)12-6/h4-5,9H,3H2,1-2H3,(H,13,15)(H,17,18)(H2,12,14,16,19)
InChIKeyWUVOKXLEBCCWAY-UHFFFAOYSA-N
XLogP-1.17
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 ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

3-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-2-(2,2,2-trifluoroacetamido)propanoic acid
CID 165926104
2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-N-(1-hydroxybutan-2-yl)acetamide
CID 16815575
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-3-methylbutanoic acid
CID 24704998
3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
CID 122640246
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-[(2S)-1-hydroxybutan-2-yl]acetamide
CID 2149967
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 2149968
(2R)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 28205128
(2S)-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
CID 28205130
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
CID 43170185
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 43170240
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylpentanoic acid
CID 43171244
4-amino-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-oxobutanoic acid
CID 43171468

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid (CID 43354113) is 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid is CC(C)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]-3-methylbutanoic acid?
The InChIKey is WUVOKXLEBCCWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-5(2)9(10(17)18)13-7(15)3-6-4-8(16)14-11(19)12-6/h4-5,9H,3H2,1-2H3,(H,13,15)(H,17,18)(H2,12,14,16,19).
What are the key properties of 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.17, 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]-3-methylbutanoic acid is sourced from PubChem (CID 43354113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).