[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C21H25N3O4S — CID 8534443

IUPAC[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)O[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)c(C)n1
InChIInChI=1S/C21H25N3O4S/c1-12-18(13(2)23-21(22-12)29-5)10-11-19(26)28-14(3)20(27)16-6-8-17(9-7-16)24-15(4)25/h6-9,14H,10-11H2,1-5H3,(H,24,25)/t14-/m1/s1
InChIKeyIYXIBCGANXYGDJ-CQSZACIVSA-N
MW415.52 g/mol
LogP3.52
Rot. Bonds8

About [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8534443) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8534443
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)O[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)c(C)n1
InChIInChI=1S/C21H25N3O4S/c1-12-18(13(2)23-21(22-12)29-5)10-11-19(26)28-14(3)20(27)16-6-8-17(9-7-16)24-15(4)25/h6-9,14H,10-11H2,1-5H3,(H,24,25)/t14-/m1/s1
InChIKeyIYXIBCGANXYGDJ-CQSZACIVSA-N
XLogP3.52
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533043
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532681
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55424867
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531245
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55394344
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827681
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532259
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533180
[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-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 42897870
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxyphenyl)propanamide
CID 7667879
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8534443) is [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)O[C@H](C)C(=O)c2ccc(NC(C)=O)cc2)c(C)n1.
What is the InChIKey of [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is IYXIBCGANXYGDJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-12-18(13(2)23-21(22-12)29-5)10-11-19(26)28-14(3)20(27)16-6-8-17(9-7-16)24-15(4)25/h6-9,14H,10-11H2,1-5H3,(H,24,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 415.52 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8534443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).