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

C20H30N4O5S — CID 144930142

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

3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid (PubChem CID 144930142) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid
• PubChem CID: 144930142
• Molecular Formula: C20H30N4O5S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.19
• IUPAC Name: 3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid
• SMILES: C=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCO[C@H](C)C2CCC(=O)O)N1
• InChI: InChI=1S/C20H30N4O5S/c1-5-28-20(27)14-11-22-18(19(21-4)30-6-2)23-15(14)12-24-9-10-29-13(3)16(24)7-8-17(25)26/h6,13,16H,2,5,7-12H2,1,3-4H3,(H,22,23)(H,25,26)/b21-19-/t13-,16?/m1/s1
• InChIKey: NONLURVTZZPPJN-BWNCUWLTSA-N
• XLogP: 1.66
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid?

The IUPAC name of 3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid (CID 144930142) is 3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid?

The canonical SMILES for 3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid is C=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCO[C@H](C)C2CCC(=O)O)N1.

What is the InChIKey of 3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid?

The InChIKey is NONLURVTZZPPJN-BWNCUWLTSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-5-28-20(27)14-11-22-18(19(21-4)30-6-2)23-15(14)12-24-9-10-29-13(3)16(24)7-8-17(25)26/h6,13,16H,2,5,7-12H2,1,3-4H3,(H,22,23)(H,25,26)/b21-19-/t13-,16?/m1/s1.

What are the key properties of 3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid?

3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid has a molecular weight of 438.55 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid is sourced from PubChem (CID 144930142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).