4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid

C11H16N4O3 — CID 107589431

IUPAC4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)Nc1cncnc1
InChIInChI=1S/C11H16N4O3/c1-7(2)9(3-10(16)17)15-11(18)14-8-4-12-6-13-5-8/h4-7,9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyTZZPHUWUYVHHLB-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.10
Rot. Bonds5

About 4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid

4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid (PubChem CID 107589431) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
PubChem CID107589431
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
SMILESCC(C)C(CC(=O)O)NC(=O)Nc1cncnc1
InChIInChI=1S/C11H16N4O3/c1-7(2)9(3-10(16)17)15-11(18)14-8-4-12-6-13-5-8/h4-7,9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyTZZPHUWUYVHHLB-UHFFFAOYSA-N
XLogP1.10
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
CID 107589293
3-methyl-N-pyrimidin-5-ylbutanamide
CID 130219529
(2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid
CID 107589159
4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 107586010
3-(dimethylaminocarbamoylamino)-4-methylpentanoic acid
CID 83019637
3-acetamido-4-methylpentanoic acid
CID 22460001
3-[(4-chloro-2-iodophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107628313
2-methyl-4-oxo-2-propan-2-yl-4-(pyrimidin-5-ylamino)butanoic acid
CID 107587532
N-(1-hydroxy-3-methylbutan-2-yl)pyrimidine-5-carboxamide
CID 102922170
1-[3-methyl-1-(triazol-2-yl)butan-2-yl]-3-phenylurea
CID 121176898
1-(1-amino-4-methylpentan-3-yl)-3-(4-methylphenyl)urea
CID 106357297
(2S)-2-amino-4-methyl-N-pyrimidin-5-ylpentanamide
CID 107588618

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid (CID 107589431) is 4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid is CC(C)C(CC(=O)O)NC(=O)Nc1cncnc1.
What is the InChIKey of 4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid?
The InChIKey is TZZPHUWUYVHHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7(2)9(3-10(16)17)15-11(18)14-8-4-12-6-13-5-8/h4-7,9H,3H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid?
4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 107589431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).