2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid

C12H23NO4 — CID 103252920

IUPAC2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid
SMILESCCCCC(NCCCC(=O)OCC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-5-7-10(12(15)16)13-9-6-8-11(14)17-4-2/h10,13H,3-9H2,1-2H3,(H,15,16)
InChIKeyFOUSQSGNNVEEON-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.56
Rot. Bonds10

About 2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid

2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid (PubChem CID 103252920) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid
PubChem CID103252920
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid
SMILESCCCCC(NCCCC(=O)OCC)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-5-7-10(12(15)16)13-9-6-8-11(14)17-4-2/h10,13H,3-9H2,1-2H3,(H,15,16)
InChIKeyFOUSQSGNNVEEON-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-ethoxy-4-oxobutyl)amino]hexanoic 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

ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
(2S)-6-amino-2-[(3-ethoxy-3-oxopropyl)amino]hexanoic acid
CID 121395511
2-[(3-methoxy-3-oxopropyl)amino]hexanoic acid
CID 103240369
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
ethyl (5R)-5-hydroxynonanoate
CID 118890324
2-[(2-methoxy-2-oxoethyl)amino]hexanoic acid
CID 103231211
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
diethyl 2-methylhexanedioate
CID 568427
methyl 2-[(4-amino-4-oxobutyl)amino]hexanoate
CID 103868400
2-(6-methylheptylamino)hexanoic acid
CID 150739984
2-[[3-(ethylamino)-3-oxopropyl]amino]hexanoic acid
CID 103263175

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid?
The IUPAC name of 2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid (CID 103252920) is 2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid?
The canonical SMILES for 2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid is CCCCC(NCCCC(=O)OCC)C(=O)O.
What is the InChIKey of 2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid?
The InChIKey is FOUSQSGNNVEEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-5-7-10(12(15)16)13-9-6-8-11(14)17-4-2/h10,13H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid?
2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid is sourced from PubChem (CID 103252920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).