[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C20H24N4O4S — CID 8533252

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)CCc1c(C)nc(SC)nc1C)c1ccccc1
InChIInChI=1S/C20H24N4O4S/c1-12-15(13(2)23-20(22-12)29-4)10-11-16(25)28-17(14-8-6-5-7-9-14)18(26)24-19(27)21-3/h5-9,17H,10-11H2,1-4H3,(H2,21,24,26,27)/t17-/m0/s1
InChIKeyCDYNCZYVRJYNIX-KRWDZBQOSA-N
MW416.50 g/mol
LogP2.49
Rot. Bonds7

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8533252) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8533252
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)CCc1c(C)nc(SC)nc1C)c1ccccc1
InChIInChI=1S/C20H24N4O4S/c1-12-15(13(2)23-20(22-12)29-4)10-11-16(25)28-17(14-8-6-5-7-9-14)18(26)24-19(27)21-3/h5-9,17H,10-11H2,1-4H3,(H2,21,24,26,27)/t17-/m0/s1
InChIKeyCDYNCZYVRJYNIX-KRWDZBQOSA-N
XLogP2.49
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.49
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
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46672281
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55394344
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2-methoxyphenyl)propanoate
CID 8524352
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534649
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-thiophen-2-ylpropanoate
CID 8533898
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-thiophen-3-ylpropanoate
CID 8654709
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676495
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229689
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764456
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4-methylphenoxy)propanoate
CID 9139594

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8533252) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CNC(=O)NC(=O)[C@@H](OC(=O)CCc1c(C)nc(SC)nc1C)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is CDYNCZYVRJYNIX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-12-15(13(2)23-20(22-12)29-4)10-11-16(25)28-17(14-8-6-5-7-9-14)18(26)24-19(27)21-3/h5-9,17H,10-11H2,1-4H3,(H2,21,24,26,27)/t17-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 416.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8533252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).