2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid

C10H13N3O5 — CID 24704998

IUPAC2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O5/c1-4(2)7(9(16)17)13-8(15)5-3-6(14)12-10(18)11-5/h3-4,7H,1-2H3,(H,13,15)(H,16,17)(H2,11,12,14,18)
InChIKeyQIZVQGDLNABHAH-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.10
Rot. Bonds4

About 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid

2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 24704998) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
PubChem CID24704998
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H13N3O5/c1-4(2)7(9(16)17)13-8(15)5-3-6(14)12-10(18)11-5/h3-4,7H,1-2H3,(H,13,15)(H,16,17)(H2,11,12,14,18)
InChIKeyQIZVQGDLNABHAH-UHFFFAOYSA-N
XLogP-1.10
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]propanoic acid
CID 1272738
Orotyl-glycyl-glycine
CID 12921164
(2S)-2-[(5-fluoro-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoic acid
CID 44382923
2-[[2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44383690
4-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]butanoic acid
CID 1761612
Orotyl-leucine
CID 28194900
Orotyl-leucyl-leucine
CID 129689359
3-(6-Methyluracilyl)alanine
CID 129691432
sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid
CID 126478514
Alanine, N-orotoyl-
CID 24691931
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-3-methylpentanoic acid
CID 24693148
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-4-methylpentanoic acid
CID 24700673

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid (CID 24704998) is 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is QIZVQGDLNABHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-4(2)7(9(16)17)13-8(15)5-3-6(14)12-10(18)11-5/h3-4,7H,1-2H3,(H,13,15)(H,16,17)(H2,11,12,14,18).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid?
2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 255.23 g/mol, XLogP of -1.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 24704998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).