(4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate

C12H21NO5 — CID 134215813

IUPAC(4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)CC(=O)NC(C)=O
InChIInChI=1S/C12H21NO5/c1-5-12(3,4)11(17)18-7-9(15)6-10(16)13-8(2)14/h9,15H,5-7H2,1-4H3,(H,13,14,16)
InChIKeyALYUXYJMUKXQIF-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.38
Rot. Bonds6

About (4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate

(4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate (PubChem CID 134215813) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is (4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate
PubChem CID134215813
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name(4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)CC(=O)NC(C)=O
InChIInChI=1S/C12H21NO5/c1-5-12(3,4)11(17)18-7-9(15)6-10(16)13-8(2)14/h9,15H,5-7H2,1-4H3,(H,13,14,16)
InChIKeyALYUXYJMUKXQIF-UHFFFAOYSA-N
XLogP0.38
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate?
The IUPAC name of (4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate (CID 134215813) is (4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(O)CC(=O)NC(C)=O.
What is the InChIKey of (4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate?
The InChIKey is ALYUXYJMUKXQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-12(3,4)11(17)18-7-9(15)6-10(16)13-8(2)14/h9,15H,5-7H2,1-4H3,(H,13,14,16).
What are the key properties of (4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate?
(4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate has a molecular weight of 259.30 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-2-hydroxy-4-oxobutyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 134215813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).