3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid

C13H25NO4 — CID 113496760

IUPAC3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid
SMILESCOCCCC(=O)NC(CC(=O)O)CC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-13(2,3)9-10(8-12(16)17)14-11(15)6-5-7-18-4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyLHLHDLUKQNMWDU-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.81
Rot. Bonds8

About 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid

3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid (PubChem CID 113496760) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid
PubChem CID113496760
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid
SMILESCOCCCC(=O)NC(CC(=O)O)CC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-13(2,3)9-10(8-12(16)17)14-11(15)6-5-7-18-4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyLHLHDLUKQNMWDU-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[(2-methoxy-2-methylpropanoyl)amino]-5,5-dimethylhexanoic acid
CID 103019288
N-[(2S)-1-hydroxybutan-2-yl]-4-methoxybutanamide
CID 104981240
tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate
CID 81003909
N-(1-amino-4,4-dimethylpentan-3-yl)-4-methoxybutanamide
CID 106357033
3-(4-tert-butylphenyl)-3-(5-methoxypentanoylamino)propanoic acid
CID 119209901
5,5-dimethyl-3-[[2-(3-methylazetidin-3-yl)oxyacetyl]amino]hexanoic acid
CID 102656607
3-[(5-amino-5-oxopentyl)carbamoylamino]-5,5-dimethylhexanoic acid
CID 106239160
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-5,5-dimethylhexanoic acid
CID 104867277
5,5-dimethyl-3-[[2-(methylamino)-2-oxoethyl]carbamoylamino]hexanoic acid
CID 113496880
3-[[(2S)-2-aminohexanoyl]amino]-5,5-dimethylhexanoic acid
CID 107146590
4-[2-[2-[[5-[2-[2-(3-carboxypropoxy)ethoxy]ethylamino]-3-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]butanoic acid
CID 88854640
N-[(2R)-1-hydroxybutan-2-yl]-3-methoxypropanamide
CID 103920011

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid?
The IUPAC name of 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid (CID 113496760) is 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid is COCCCC(=O)NC(CC(=O)O)CC(C)(C)C.
What is the InChIKey of 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid?
The InChIKey is LHLHDLUKQNMWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2,3)9-10(8-12(16)17)14-11(15)6-5-7-18-4/h10H,5-9H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid?
3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutanoylamino)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 113496760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).