3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid

C12H23NO3 — CID 85255975

IUPAC3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid
SMILESCC(C)(C)NC(=O)C(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-11(2,3)8(7-9(14)15)10(16)13-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)
InChIKeyJPLJTDDONPSRIB-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.04
Rot. Bonds3

About 3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid

3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid (PubChem CID 85255975) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid
PubChem CID85255975
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid
SMILESCC(C)(C)NC(=O)C(CC(=O)O)C(C)(C)C
InChIInChI=1S/C12H23NO3/c1-11(2,3)8(7-9(14)15)10(16)13-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15)
InChIKeyJPLJTDDONPSRIB-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid?
The IUPAC name of 3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid (CID 85255975) is 3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid is CC(C)(C)NC(=O)C(CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid?
The InChIKey is JPLJTDDONPSRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,3)8(7-9(14)15)10(16)13-12(4,5)6/h8H,7H2,1-6H3,(H,13,16)(H,14,15).
What are the key properties of 3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid?
3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid has a molecular weight of 229.32 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid is sourced from PubChem (CID 85255975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).