2-methylbutan-2-yl 5-acetamido-5-oxopentanoate

C12H21NO4 — CID 134215821

IUPAC2-methylbutan-2-yl 5-acetamido-5-oxopentanoate
SMILESCCC(C)(C)OC(=O)CCCC(=O)NC(C)=O
InChIInChI=1S/C12H21NO4/c1-5-12(3,4)17-11(16)8-6-7-10(15)13-9(2)14/h5-8H2,1-4H3,(H,13,14,15)
InChIKeyVPWKSGOBEJYLJI-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.55
Rot. Bonds6

About 2-methylbutan-2-yl 5-acetamido-5-oxopentanoate

2-methylbutan-2-yl 5-acetamido-5-oxopentanoate (PubChem CID 134215821) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-methylbutan-2-yl 5-acetamido-5-oxopentanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 5-acetamido-5-oxopentanoate
PubChem CID134215821
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-methylbutan-2-yl 5-acetamido-5-oxopentanoate
SMILESCCC(C)(C)OC(=O)CCCC(=O)NC(C)=O
InChIInChI=1S/C12H21NO4/c1-5-12(3,4)17-11(16)8-6-7-10(15)13-9(2)14/h5-8H2,1-4H3,(H,13,14,15)
InChIKeyVPWKSGOBEJYLJI-UHFFFAOYSA-N
XLogP1.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 5-acetamido-5-oxopentanoate?
The IUPAC name of 2-methylbutan-2-yl 5-acetamido-5-oxopentanoate (CID 134215821) is 2-methylbutan-2-yl 5-acetamido-5-oxopentanoate.
What is the SMILES notation for 2-methylbutan-2-yl 5-acetamido-5-oxopentanoate?
The canonical SMILES for 2-methylbutan-2-yl 5-acetamido-5-oxopentanoate is CCC(C)(C)OC(=O)CCCC(=O)NC(C)=O.
What is the InChIKey of 2-methylbutan-2-yl 5-acetamido-5-oxopentanoate?
The InChIKey is VPWKSGOBEJYLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-12(3,4)17-11(16)8-6-7-10(15)13-9(2)14/h5-8H2,1-4H3,(H,13,14,15).
What are the key properties of 2-methylbutan-2-yl 5-acetamido-5-oxopentanoate?
2-methylbutan-2-yl 5-acetamido-5-oxopentanoate has a molecular weight of 243.30 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 5-acetamido-5-oxopentanoate is sourced from PubChem (CID 134215821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).