2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid

C12H23NO4 — CID 43529753

IUPAC2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCCCOC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-4-12(5-2,11(15)16)9-10(14)13-7-6-8-17-3/h4-9H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNKSRESAOQPBISY-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.42
Rot. Bonds9

About 2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid

2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid (PubChem CID 43529753) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid
PubChem CID43529753
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCCCOC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-4-12(5-2,11(15)16)9-10(14)13-7-6-8-17-3/h4-9H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNKSRESAOQPBISY-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic 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 2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid (CID 43529753) is 2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid is CCC(CC)(CC(=O)NCCCOC)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid?
The InChIKey is NKSRESAOQPBISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-12(5-2,11(15)16)9-10(14)13-7-6-8-17-3/h4-9H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid?
2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(3-methoxypropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 43529753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).