tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate

C11H17N3O4 — CID 167715233

IUPACtert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)18-9(16)7(12)4-6-5-13-10(17)14-8(6)15/h5,7H,4,12H2,1-3H3,(H2,13,14,15,17)
InChIKeyGSQWSTKVDWVWND-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.73
Rot. Bonds3

About tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate

tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate (PubChem CID 167715233) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate
PubChem CID167715233
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Nametert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate
SMILESCC(C)(C)OC(=O)C(N)Cc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)18-9(16)7(12)4-6-5-13-10(17)14-8(6)15/h5,7H,4,12H2,1-3H3,(H2,13,14,15,17)
InChIKeyGSQWSTKVDWVWND-UHFFFAOYSA-N
XLogP-0.73
TPSA118.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate?
The IUPAC name of tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate (CID 167715233) is tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate.
What is the SMILES notation for tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate?
The canonical SMILES for tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate is CC(C)(C)OC(=O)C(N)Cc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate?
The InChIKey is GSQWSTKVDWVWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2,3)18-9(16)7(12)4-6-5-13-10(17)14-8(6)15/h5,7H,4,12H2,1-3H3,(H2,13,14,15,17).
What are the key properties of tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate?
tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate has a molecular weight of 255.27 g/mol, XLogP of -0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-(2,4-dioxo-1H-pyrimidin-5-yl)propanoate is sourced from PubChem (CID 167715233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).