2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid

C17H25NO4 — CID 143459816

IUPAC2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid
SMILESCCN(C)c1cccc(OC(C(=O)O)C(C)C)c1CCC=O
InChIInChI=1S/C17H25NO4/c1-5-18(4)14-9-6-10-15(13(14)8-7-11-19)22-16(12(2)3)17(20)21/h6,9-12,16H,5,7-8H2,1-4H3,(H,20,21)
InChIKeyWYLJTXVKJMXNKN-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.76
Rot. Bonds9

About 2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid

2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid (PubChem CID 143459816) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid
PubChem CID143459816
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid
SMILESCCN(C)c1cccc(OC(C(=O)O)C(C)C)c1CCC=O
InChIInChI=1S/C17H25NO4/c1-5-18(4)14-9-6-10-15(13(14)8-7-11-19)22-16(12(2)3)17(20)21/h6,9-12,16H,5,7-8H2,1-4H3,(H,20,21)
InChIKeyWYLJTXVKJMXNKN-UHFFFAOYSA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic 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

2-[3-(diethylamino)phenoxy]-3-methylbutanoic acid
CID 43517019
2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid
CID 116688461
2-(2-carbamoylphenoxy)-3-methylbutanoic acid
CID 18073009
3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
CID 43079287
3-[2-chloro-6-(difluoromethoxy)phenyl]propanal
CID 134621463
(E)-3-[2-chloro-6-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43263629
3-[2-bromo-6-(dimethylamino)phenyl]propanal
CID 117117777
3-[ethyl(methyl)amino]phthalic acid
CID 152622014
ethyl-(2-propan-2-yloxyphenyl)carbamic acid
CID 57185215
2-hydroxy-2-[3-methyl-2-(3-oxopropyl)phenyl]acetic acid
CID 134657702
2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid
CID 20992200
(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid
CID 69402969

Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid?
The IUPAC name of 2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid (CID 143459816) is 2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid is CCN(C)c1cccc(OC(C(=O)O)C(C)C)c1CCC=O.
What is the InChIKey of 2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid?
The InChIKey is WYLJTXVKJMXNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-18(4)14-9-6-10-15(13(14)8-7-11-19)22-16(12(2)3)17(20)21/h6,9-12,16H,5,7-8H2,1-4H3,(H,20,21).
What are the key properties of 2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid?
2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[ethyl(methyl)amino]-2-(3-oxopropyl)phenoxy]-3-methylbutanoic acid is sourced from PubChem (CID 143459816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).