tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate

C17H26N2O4 — CID 14708122

IUPACtert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)CC(O)c1cccnc1NC(=O)C(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-16(2,3)15(22)19-14-11(8-7-9-18-14)12(20)10-13(21)23-17(4,5)6/h7-9,12,20H,10H2,1-6H3,(H,18,19,22)
InChIKeyUHECQKUJUMUNPH-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate

tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate (PubChem CID 14708122) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate
PubChem CID14708122
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)CC(O)c1cccnc1NC(=O)C(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-16(2,3)15(22)19-14-11(8-7-9-18-14)12(20)10-13(21)23-17(4,5)6/h7-9,12,20H,10H2,1-6H3,(H,18,19,22)
InChIKeyUHECQKUJUMUNPH-UHFFFAOYSA-N
XLogP2.83
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate?
The IUPAC name of tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate (CID 14708122) is tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate?
The canonical SMILES for tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate is CC(C)(C)OC(=O)CC(O)c1cccnc1NC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate?
The InChIKey is UHECQKUJUMUNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-16(2,3)15(22)19-14-11(8-7-9-18-14)12(20)10-13(21)23-17(4,5)6/h7-9,12,20H,10H2,1-6H3,(H,18,19,22).
What are the key properties of tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate?
tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate has a molecular weight of 322.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-3-hydroxypropanoate is sourced from PubChem (CID 14708122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).