[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C16H24N4O4S — CID 46827673

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OC(C(=O)NC(N)=O)C(C)C)c(C)n1
InChIInChI=1S/C16H24N4O4S/c1-8(2)13(14(22)20-15(17)23)24-12(21)7-6-11-9(3)18-16(25-5)19-10(11)4/h8,13H,6-7H2,1-5H3,(H3,17,20,22,23)
InChIKeyWFXYVJUULCDJII-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.51
Rot. Bonds7

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 46827673) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID46827673
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OC(C(=O)NC(N)=O)C(C)C)c(C)n1
InChIInChI=1S/C16H24N4O4S/c1-8(2)13(14(22)20-15(17)23)24-12(21)7-6-11-9(3)18-16(25-5)19-10(11)4/h8,13H,6-7H2,1-5H3,(H3,17,20,22,23)
InChIKeyWFXYVJUULCDJII-UHFFFAOYSA-N
XLogP1.51
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532259
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534629
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533043
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827653
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55394344
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55404929
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55424867
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533180
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532380
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532681
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533252
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531591

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 46827673) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OC(C(=O)NC(N)=O)C(C)C)c(C)n1.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is WFXYVJUULCDJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-8(2)13(14(22)20-15(17)23)24-12(21)7-6-11-9(3)18-16(25-5)19-10(11)4/h8,13H,6-7H2,1-5H3,(H3,17,20,22,23).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 368.46 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 46827673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).