3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid

C10H13N3O3 — CID 115729571

IUPAC3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)c1ncccn1)C(=O)O
InChIInChI=1S/C10H13N3O3/c1-6(2)7(10(15)16)13-9(14)8-11-4-3-5-12-8/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyOATBGPFKLWRPQA-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.32
Rot. Bonds4

About 3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid

3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid (PubChem CID 115729571) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid
PubChem CID115729571
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)c1ncccn1)C(=O)O
InChIInChI=1S/C10H13N3O3/c1-6(2)7(10(15)16)13-9(14)8-11-4-3-5-12-8/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKeyOATBGPFKLWRPQA-UHFFFAOYSA-N
XLogP0.32
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-methyl-2-[(3-methylpyridine-2-carbonyl)amino]butanoic acid
CID 79011144
(2S)-2-[(3-aminopyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 104741916
(2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid
CID 61137612
(2R)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]butanoic acid
CID 30066832
(2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119368319
(2S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 103804178
(2R)-3-methyl-2-[(2-methylpyridine-4-carbonyl)amino]butanoic acid
CID 106752669
(2R)-3-methyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 79010985
3-methyl-2-(pyridine-3-carbonylamino)butanoic acid;hydrochloride
CID 52993255
(2S)-3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
CID 61136274
3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 61197140
(2S)-3-methyl-2-[(3-pyridin-2-yl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 119359709

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid (CID 115729571) is 3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid is CC(C)C(NC(=O)c1ncccn1)C(=O)O.
What is the InChIKey of 3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid?
The InChIKey is OATBGPFKLWRPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-6(2)7(10(15)16)13-9(14)8-11-4-3-5-12-8/h3-7H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid?
3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid is sourced from PubChem (CID 115729571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).