2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid

C13H25NO3 — CID 87065300

IUPAC2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid
SMILESCC(C)(C)NC(CCC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-12(2,3)10(15)8-7-9(11(16)17)14-13(4,5)6/h9,14H,7-8H2,1-6H3,(H,16,17)
InChIKeyGTUVEQVPJLMCFD-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.22
Rot. Bonds5

About 2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid

2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid (PubChem CID 87065300) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid
PubChem CID87065300
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid
SMILESCC(C)(C)NC(CCC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-12(2,3)10(15)8-7-9(11(16)17)14-13(4,5)6/h9,14H,7-8H2,1-6H3,(H,16,17)
InChIKeyGTUVEQVPJLMCFD-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic 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 2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid?
The IUPAC name of 2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid (CID 87065300) is 2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid.
What is the SMILES notation for 2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid?
The canonical SMILES for 2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid is CC(C)(C)NC(CCC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid?
The InChIKey is GTUVEQVPJLMCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)10(15)8-7-9(11(16)17)14-13(4,5)6/h9,14H,7-8H2,1-6H3,(H,16,17).
What are the key properties of 2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid?
2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-6,6-dimethyl-5-oxoheptanoic acid is sourced from PubChem (CID 87065300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).