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

C20H24N4O4S — CID 8533043

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c(C)n1
InChIInChI=1S/C20H24N4O4S/c1-11-16(12(2)23-20(22-11)29-4)9-10-17(25)28-13(3)19(27)24-15-7-5-14(6-8-15)18(21)26/h5-8,13H,9-10H2,1-4H3,(H2,21,26)(H,24,27)/t13-/m0/s1
InChIKeyYNYPOKLCSMUPKO-ZDUSSCGKSA-N
MW416.50 g/mol
LogP2.42
Rot. Bonds8

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

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8533043) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8533043
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c(C)n1
InChIInChI=1S/C20H24N4O4S/c1-11-16(12(2)23-20(22-11)29-4)9-10-17(25)28-13(3)19(27)24-15-7-5-14(6-8-15)18(21)26/h5-8,13H,9-10H2,1-4H3,(H2,21,26)(H,24,27)/t13-/m0/s1
InChIKeyYNYPOKLCSMUPKO-ZDUSSCGKSA-N
XLogP2.42
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534443
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532681
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531245
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55424867
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534629
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827681
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 16609295
[(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-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
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532259
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 7362443

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8533043) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-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)Nc2ccc(C(N)=O)cc2)c(C)n1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is YNYPOKLCSMUPKO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-11-16(12(2)23-20(22-11)29-4)9-10-17(25)28-13(3)19(27)24-15-7-5-14(6-8-15)18(21)26/h5-8,13H,9-10H2,1-4H3,(H2,21,26)(H,24,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 416.50 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8533043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).