methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate

C14H17Cl2NO4 — CID 43423967

IUPACmethyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)COc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C14H17Cl2NO4/c1-8(2)13(14(19)20-3)17-12(18)7-21-9-4-5-10(15)11(16)6-9/h4-6,8,13H,7H2,1-3H3,(H,17,18)
InChIKeyXJNRECPUZCUFOY-UHFFFAOYSA-N
MW334.20 g/mol
LogP2.69
Rot. Bonds6

About methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate

methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate (PubChem CID 43423967) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate
PubChem CID43423967
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Namemethyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)COc1ccc(Cl)c(Cl)c1)C(C)C
InChIInChI=1S/C14H17Cl2NO4/c1-8(2)13(14(19)20-3)17-12(18)7-21-9-4-5-10(15)11(16)6-9/h4-6,8,13H,7H2,1-3H3,(H,17,18)
InChIKeyXJNRECPUZCUFOY-UHFFFAOYSA-N
XLogP2.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate
CID 22294441
N-[(2S)-butan-2-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 95168672
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839
methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 17393717
3-[[2-(3,4-dichlorophenoxy)acetyl]amino]butanoic acid
CID 43360889
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43404158
2-(3,4-dichlorophenoxy)-N-(2-methoxyethoxy)acetamide
CID 79676223
methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
CID 9289599
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate
CID 86977054
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylacetamide
CID 84602074
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43406193

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate (CID 43423967) is methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)COc1ccc(Cl)c(Cl)c1)C(C)C.
What is the InChIKey of methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate?
The InChIKey is XJNRECPUZCUFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-8(2)13(14(19)20-3)17-12(18)7-21-9-4-5-10(15)11(16)6-9/h4-6,8,13H,7H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate has a molecular weight of 334.20 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 43423967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).