2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid

C10H13N3O5 — CID 43209499

IUPAC2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H13N3O5/c1-4(2)6(9(16)17)12-7(14)5-3-11-10(18)13-8(5)15/h3-4,6H,1-2H3,(H,12,14)(H,16,17)(H2,11,13,15,18)
InChIKeyLMXVKHSKTRRIQN-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.10
Rot. Bonds4

About 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid

2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 43209499) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid
PubChem CID43209499
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H13N3O5/c1-4(2)6(9(16)17)12-7(14)5-3-11-10(18)13-8(5)15/h3-4,6H,1-2H3,(H,12,14)(H,16,17)(H2,11,13,15,18)
InChIKeyLMXVKHSKTRRIQN-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

(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid
CID 71693222
N-[1-Hydroxy-2-(4-hydroxy-5-methyl-2-oxopyrimidin-1(2H)-yl)propylidene]alanine
CID 196362
beta(1-Thyminyl)-l-alanyl-glycine
CID 129691787
Thymine-1-yl butyric acid
CID 129734193
2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795983
2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-3-methylbutanoic acid
CID 24704998
(2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione
CID 68725078
(2S)-2-amino-3-methylbutanoic acid;5-fluoro-1H-pyrimidine-2,4-dione
CID 69809663
(2R)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 140471914
2-[(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylamino]acetic acid
CID 142743966
2-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid
CID 142768028
2-(5-Cyano-2,4-dioxopyrimidin-1-yl)-3-methylbutanoic acid
CID 350691

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid (CID 43209499) is 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1c[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is LMXVKHSKTRRIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-4(2)6(9(16)17)12-7(14)5-3-11-10(18)13-8(5)15/h3-4,6H,1-2H3,(H,12,14)(H,16,17)(H2,11,13,15,18).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-methylbutanoic acid?
2-[(2,4-dioxo-1H-pyrimidine-5-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-5-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 43209499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).