tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate

C18H29N3O6 — CID 4096292

IUPACtert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate
SMILESCOc1cc(OC)nc(OC(C(=O)NC(C)C(=O)OC(C)(C)C)C(C)C)n1
InChIInChI=1S/C18H29N3O6/c1-10(2)14(15(22)19-11(3)16(23)27-18(4,5)6)26-17-20-12(24-7)9-13(21-17)25-8/h9-11,14H,1-8H3,(H,19,22)
InChIKeyKOPUFLHMAFFKQJ-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.74
Rot. Bonds8

About tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate

tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate (PubChem CID 4096292) has the molecular formula C18H29N3O6 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate
PubChem CID4096292
Molecular FormulaC18H29N3O6
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Nametert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate
SMILESCOc1cc(OC)nc(OC(C(=O)NC(C)C(=O)OC(C)(C)C)C(C)C)n1
InChIInChI=1S/C18H29N3O6/c1-10(2)14(15(22)19-11(3)16(23)27-18(4,5)6)26-17-20-12(24-7)9-13(21-17)25-8/h9-11,14H,1-8H3,(H,19,22)
InChIKeyKOPUFLHMAFFKQJ-UHFFFAOYSA-N
XLogP1.74
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate (CID 4096292) is tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate is COc1cc(OC)nc(OC(C(=O)NC(C)C(=O)OC(C)(C)C)C(C)C)n1.
What is the InChIKey of tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate?
The InChIKey is KOPUFLHMAFFKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O6/c1-10(2)14(15(22)19-11(3)16(23)27-18(4,5)6)26-17-20-12(24-7)9-13(21-17)25-8/h9-11,14H,1-8H3,(H,19,22).
What are the key properties of tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate?
tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate has a molecular weight of 383.45 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methylbutanoyl]amino]propanoate is sourced from PubChem (CID 4096292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).