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

C16H23NO4 — CID 43406193

IUPACmethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)COc1ccc(C)cc1C)C(C)C
InChIInChI=1S/C16H23NO4/c1-10(2)15(16(19)20-5)17-14(18)9-21-13-7-6-11(3)8-12(13)4/h6-8,10,15H,9H2,1-5H3,(H,17,18)
InChIKeyQKKUEBNBLGFXDS-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.00
Rot. Bonds6

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

methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate (PubChem CID 43406193) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
PubChem CID43406193
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)COc1ccc(C)cc1C)C(C)C
InChIInChI=1S/C16H23NO4/c1-10(2)15(16(19)20-5)17-14(18)9-21-13-7-6-11(3)8-12(13)4/h6-8,10,15H,9H2,1-5H3,(H,17,18)
InChIKeyQKKUEBNBLGFXDS-UHFFFAOYSA-N
XLogP2.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43404158
(2R)-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 9157169
methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 17393717
2-(2,4-dimethylphenoxy)-N-[1-(2,5-dimethylphenyl)ethyl]acetamide
CID 17327451
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 40938621
2-(2-methoxy-4-methylphenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793667
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 43357584
methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate
CID 22294441
2-(2,4-dimethylphenoxy)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914299
2-(2,4-dimethylphenoxy)-N-methylacetamide
CID 965410
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 43630685

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate (CID 43406193) is methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)COc1ccc(C)cc1C)C(C)C.
What is the InChIKey of methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
The InChIKey is QKKUEBNBLGFXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-10(2)15(16(19)20-5)17-14(18)9-21-13-7-6-11(3)8-12(13)4/h6-8,10,15H,9H2,1-5H3,(H,17,18).
What are the key properties of methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate has a molecular weight of 293.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 43406193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).