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

C22H34N4O5S — CID 144930160

IUPAC5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCOC[C@H]2CCCC(C)C(=O)O)N1
InChIInChI=1S/C22H34N4O5S/c1-5-31-22(29)17-12-24-19(20(23-4)32-6-2)25-18(17)13-26-10-11-30-14-16(26)9-7-8-15(3)21(27)28/h6,15-16H,2,5,7-14H2,1,3-4H3,(H,24,25)(H,27,28)/b23-20-/t15?,16-/m1/s1
InChIKeyMUHYERAVNIZOHT-MUVWSOBESA-N
MW466.60 g/mol
LogP2.30
Rot. Bonds11

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

5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid (PubChem CID 144930160) has the molecular formula C22H34N4O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is 5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid
PubChem CID144930160
Molecular FormulaC22H34N4O5S
Molecular Weight466.60 g/mol
Exact Mass466.22
IUPAC Name5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid
SMILESC=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCOC[C@H]2CCCC(C)C(=O)O)N1
InChIInChI=1S/C22H34N4O5S/c1-5-31-22(29)17-12-24-19(20(23-4)32-6-2)25-18(17)13-26-10-11-30-14-16(26)9-7-8-15(3)21(27)28/h6,15-16H,2,5,7-14H2,1,3-4H3,(H,24,25)(H,27,28)/b23-20-/t15?,16-/m1/s1
InChIKeyMUHYERAVNIZOHT-MUVWSOBESA-N
XLogP2.30
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]-2-methylpropanoic acid
CID 144847228
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
5-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-3,3-difluoropentanoic acid
CID 144930152
3-[4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]thiomorpholin-3-yl]-2-methylpropanoic acid
CID 144930119
3-[(2R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2-methylmorpholin-3-yl]propanoic acid
CID 144930142

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid?
The IUPAC name of 5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid (CID 144930160) is 5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid?
The canonical SMILES for 5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid is C=CS/C(=N\C)C1=NCC(C(=O)OCC)=C(CN2CCOC[C@H]2CCCC(C)C(=O)O)N1.
What is the InChIKey of 5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid?
The InChIKey is MUHYERAVNIZOHT-MUVWSOBESA-N. The full InChI is InChI=1S/C22H34N4O5S/c1-5-31-22(29)17-12-24-19(20(23-4)32-6-2)25-18(17)13-26-10-11-30-14-16(26)9-7-8-15(3)21(27)28/h6,15-16H,2,5,7-14H2,1,3-4H3,(H,24,25)(H,27,28)/b23-20-/t15?,16-/m1/s1.
What are the key properties of 5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid?
5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid has a molecular weight of 466.60 g/mol, XLogP of 2.30, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-[[2-(C-ethenylsulfanyl-N-methylcarbonimidoyl)-5-ethoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]-2-methylpentanoic acid is sourced from PubChem (CID 144930160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).