4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid

C13H23NO3 — CID 17375558

IUPAC4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid
SMILESCC1CC(NC(=O)CCC(=O)O)CC(C)(C)C1
InChIInChI=1S/C13H23NO3/c1-9-6-10(8-13(2,3)7-9)14-11(15)4-5-12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyGJSNJHNTLVPVTH-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.18
Rot. Bonds4

About 4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid

4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid (PubChem CID 17375558) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid
PubChem CID17375558
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid
SMILESCC1CC(NC(=O)CCC(=O)O)CC(C)(C)C1
InChIInChI=1S/C13H23NO3/c1-9-6-10(8-13(2,3)7-9)14-11(15)4-5-12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyGJSNJHNTLVPVTH-UHFFFAOYSA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic 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 4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid?
The IUPAC name of 4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid (CID 17375558) is 4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid is CC1CC(NC(=O)CCC(=O)O)CC(C)(C)C1.
What is the InChIKey of 4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid?
The InChIKey is GJSNJHNTLVPVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9-6-10(8-13(2,3)7-9)14-11(15)4-5-12(16)17/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid?
4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]butanoic acid is sourced from PubChem (CID 17375558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).