[3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C19H31N3O8 — CID 143864888

About [3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 143864888) has the molecular formula C19H31N3O8 and a molecular weight of 429.47 g/mol. Its IUPAC name is [3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

• Compound Name: [3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 143864888
• Molecular Formula: C19H31N3O8
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.21
• IUPAC Name: [3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: Cc1cn(C(C)OC(COC(=O)CNC(=O)OC(C)(C)C)C(C)(C)O)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H31N3O8/c1-11-9-22(16(25)21-15(11)24)12(2)29-13(19(6,7)27)10-28-14(23)8-20-17(26)30-18(3,4)5/h9,12-13,27H,8,10H2,1-7H3,(H,20,26)(H,21,24,25)
• InChIKey: ZTNARIZQFCNBRJ-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 148.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The IUPAC name of [3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 143864888) is [3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

What is the SMILES notation for [3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The canonical SMILES for [3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is Cc1cn(C(C)OC(COC(=O)CNC(=O)OC(C)(C)C)C(C)(C)O)c(=O)[nH]c1=O.

What is the InChIKey of [3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is ZTNARIZQFCNBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O8/c1-11-9-22(16(25)21-15(11)24)12(2)29-13(19(6,7)27)10-28-14(23)8-20-17(26)30-18(3,4)5/h9,12-13,27H,8,10H2,1-7H3,(H,20,26)(H,21,24,25).

What are the key properties of [3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

[3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 429.47 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-3-methyl-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 143864888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).