[methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate

C12H21NO4 — CID 156637670

IUPAC[methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C12H21NO4/c1-5-8-12(2,3)11(16)17-13(4)10(15)7-6-9-14/h9H,5-8H2,1-4H3
InChIKeyNYVSHXUIRIGAQG-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.71
Rot. Bonds6

About [methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate

[methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate (PubChem CID 156637670) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate
PubChem CID156637670
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name[methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C12H21NO4/c1-5-8-12(2,3)11(16)17-13(4)10(15)7-6-9-14/h9H,5-8H2,1-4H3
InChIKeyNYVSHXUIRIGAQG-UHFFFAOYSA-N
XLogP1.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate (CID 156637670) is [methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)ON(C)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate?
The InChIKey is NYVSHXUIRIGAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-8-12(2,3)11(16)17-13(4)10(15)7-6-9-14/h9H,5-8H2,1-4H3.
What are the key properties of [methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate?
[methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate has a molecular weight of 243.30 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] 2,2-dimethylpentanoate is sourced from PubChem (CID 156637670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).