3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid

C20H28F2N4O4S — CID 144847237

IUPAC3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CC(F)(F)CC[C@H]2CCC(=O)O)N1
InChIInChI=1S/C20H28F2N4O4S/c1-4-30-19(29)14-10-24-17(18(23-3)31-5-2)25-15(14)11-26-12-20(21,22)9-8-13(26)6-7-16(27)28/h5,13H,2,4,6-12H2,1,3H3,(H,24,25)(H,27,28)/b23-18-/t13-/m1/s1
InChIKeyMUJBWFQGBBMYGV-JJDWYLCDSA-N
MW458.53 g/mol
LogP2.67
Rot. Bonds9

About 3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid

3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid (PubChem CID 144847237) has the molecular formula C20H28F2N4O4S and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid
PubChem CID144847237
Molecular FormulaC20H28F2N4O4S
Molecular Weight458.53 g/mol
Exact Mass458.18
IUPAC Name3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CC(F)(F)CC[C@H]2CCC(=O)O)N1
InChIInChI=1S/C20H28F2N4O4S/c1-4-30-19(29)14-10-24-17(18(23-3)31-5-2)25-15(14)11-26-12-20(21,22)9-8-13(26)6-7-16(27)28/h5,13H,2,4,6-12H2,1,3H3,(H,24,25)(H,27,28)/b23-18-/t13-/m1/s1
InChIKeyMUJBWFQGBBMYGV-JJDWYLCDSA-N
XLogP2.67
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid (CID 144847237) is 3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid is C=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CC(F)(F)CC[C@H]2CCC(=O)O)N1.
What is the InChIKey of 3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid?
The InChIKey is MUJBWFQGBBMYGV-JJDWYLCDSA-N. The full InChI is InChI=1S/C20H28F2N4O4S/c1-4-30-19(29)14-10-24-17(18(23-3)31-5-2)25-15(14)11-26-12-20(21,22)9-8-13(26)6-7-16(27)28/h5,13H,2,4,6-12H2,1,3H3,(H,24,25)(H,27,28)/b23-18-/t13-/m1/s1.
What are the key properties of 3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid?
3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid has a molecular weight of 458.53 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]propanoic acid is sourced from PubChem (CID 144847237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).