[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate

C17H24F2N4O4S — CID 8973000

IUPAC[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCC[C@@H](C)NC(=O)NC(=O)COC(=O)CCc1c(C)nc(SC(F)F)nc1C
InChIInChI=1S/C17H24F2N4O4S/c1-5-9(2)20-16(26)23-13(24)8-27-14(25)7-6-12-10(3)21-17(22-11(12)4)28-15(18)19/h9,15H,5-8H2,1-4H3,(H2,20,23,24,26)/t9-/m1/s1
InChIKeyLUWMCNMATWHUGA-SECBINFHSA-N
MW418.47 g/mol
LogP2.51
Rot. Bonds9

About [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (PubChem CID 8973000) has the molecular formula C17H24F2N4O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
PubChem CID8973000
Molecular FormulaC17H24F2N4O4S
Molecular Weight418.47 g/mol
Exact Mass418.15
IUPAC Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
SMILESCC[C@@H](C)NC(=O)NC(=O)COC(=O)CCc1c(C)nc(SC(F)F)nc1C
InChIInChI=1S/C17H24F2N4O4S/c1-5-9(2)20-16(26)23-13(24)8-27-14(25)7-6-12-10(3)21-17(22-11(12)4)28-15(18)19/h9,15H,5-8H2,1-4H3,(H2,20,23,24,26)/t9-/m1/s1
InChIKeyLUWMCNMATWHUGA-SECBINFHSA-N
XLogP2.51
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8533966
[2-(cyclopropylamino)-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972810
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8531591
methyl (2S,3S)-2-[[2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8667988
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972883
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8532380
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46827653
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
CID 8984222
1,3-benzothiazol-2-ylmethyl 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate
CID 8972831
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806754
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8668001
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676481

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate (CID 8973000) is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is CC[C@@H](C)NC(=O)NC(=O)COC(=O)CCc1c(C)nc(SC(F)F)nc1C.
What is the InChIKey of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
The InChIKey is LUWMCNMATWHUGA-SECBINFHSA-N. The full InChI is InChI=1S/C17H24F2N4O4S/c1-5-9(2)20-16(26)23-13(24)8-27-14(25)7-6-12-10(3)21-17(22-11(12)4)28-15(18)19/h9,15H,5-8H2,1-4H3,(H2,20,23,24,26)/t9-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate?
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate has a molecular weight of 418.47 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]propanoate is sourced from PubChem (CID 8973000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).