tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate

C18H28N2O4 — CID 14708124

IUPACtert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate
SMILESCc1ccc(C(O)CC(=O)OC(C)(C)C)c(NC(=O)C(C)(C)C)n1
InChIInChI=1S/C18H28N2O4/c1-11-8-9-12(13(21)10-14(22)24-18(5,6)7)15(19-11)20-16(23)17(2,3)4/h8-9,13,21H,10H2,1-7H3,(H,19,20,23)
InChIKeyMTDIGPCYBGDMEM-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate

tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate (PubChem CID 14708124) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate
PubChem CID14708124
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate
SMILESCc1ccc(C(O)CC(=O)OC(C)(C)C)c(NC(=O)C(C)(C)C)n1
InChIInChI=1S/C18H28N2O4/c1-11-8-9-12(13(21)10-14(22)24-18(5,6)7)15(19-11)20-16(23)17(2,3)4/h8-9,13,21H,10H2,1-7H3,(H,19,20,23)
InChIKeyMTDIGPCYBGDMEM-UHFFFAOYSA-N
XLogP3.14
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.14
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)-6-methyl-3-pyridinyl]-3-hydroxypropanoate?
The IUPAC name of tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate (CID 14708124) is tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate?
The canonical SMILES for tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate is Cc1ccc(C(O)CC(=O)OC(C)(C)C)c(NC(=O)C(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate?
The InChIKey is MTDIGPCYBGDMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-11-8-9-12(13(21)10-14(22)24-18(5,6)7)15(19-11)20-16(23)17(2,3)4/h8-9,13,21H,10H2,1-7H3,(H,19,20,23).
What are the key properties of tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate?
tert-butyl 3-[2-(2,2-dimethylpropanoylamino)-6-methyl-3-pyridinyl]-3-hydroxypropanoate has a molecular weight of 336.43 g/mol, XLogP of 3.14, 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)-6-methyl-3-pyridinyl]-3-hydroxypropanoate is sourced from PubChem (CID 14708124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).