2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid

C14H17Cl2NO4 — CID 79813732

IUPAC2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)COc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-3-14(4-2,13(19)20)17-12(18)8-21-9-5-6-10(15)11(16)7-9/h5-7H,3-4,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOWLVORTVEHKUBI-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.13
Rot. Bonds7

About 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid

2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid (PubChem CID 79813732) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid
PubChem CID79813732
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)COc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H17Cl2NO4/c1-3-14(4-2,13(19)20)17-12(18)8-21-9-5-6-10(15)11(16)7-9/h5-7H,3-4,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOWLVORTVEHKUBI-UHFFFAOYSA-N
XLogP3.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-butan-2-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 95168672
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839
N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide
CID 61120992
2-(3,4-dichlorophenoxy)-N-(3,5-dimethoxyphenyl)acetamide
CID 2706581
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid
CID 43360889
2-(3,4-dichlorophenoxy)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119505786
2-(3,4-dichlorophenoxy)-N-(2-methoxyethoxy)acetamide
CID 79676223
N-(2-chloroprop-2-enyl)-2-(3,4-dichlorophenoxy)acetamide
CID 115636790
N-(2-aminoethyl)-2-(3,4-dichlorophenoxy)acetamide;hydrochloride
CID 119382882
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylacetamide
CID 84602074
2-(4-chloro-3-ethylphenoxy)-N-phenylacetamide
CID 7642625
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid (CID 79813732) is 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)COc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid?
The InChIKey is OWLVORTVEHKUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-3-14(4-2,13(19)20)17-12(18)8-21-9-5-6-10(15)11(16)7-9/h5-7H,3-4,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid?
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid has a molecular weight of 334.20 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79813732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).