2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid

C15H20BrNO4 — CID 43618984

IUPAC2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)COc1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-4-7-15(3,14(19)20)17-13(18)9-21-12-6-5-10(2)8-11(12)16/h5-6,8H,4,7,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCGRVMOHIBAXIAQ-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.90
Rot. Bonds7

About 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid

2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid (PubChem CID 43618984) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid
PubChem CID43618984
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)COc1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-4-7-15(3,14(19)20)17-13(18)9-21-12-6-5-10(2)8-11(12)16/h5-6,8H,4,7,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCGRVMOHIBAXIAQ-UHFFFAOYSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 20984394
methyl 2-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]pentanoate
CID 55584646
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2,4-ditert-butylphenoxy)acetohydrazide
CID 17356768
4-amino-2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4-oxobutanoic acid
CID 43242018
1-(2-bromo-4-methylphenoxy)butan-2-one
CID 62040640
2-(2-bromo-4-methylphenoxy)-N-(methylcarbamoyl)acetamide
CID 7949226
2-(2-bromo-4-ethylphenoxy)-N-tert-butylacetamide
CID 833491
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(2,4-dimethylphenoxy)acetohydrazide
CID 4922319
2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 43357394
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(4-methoxyphenoxy)acetohydrazide
CID 4634264
2-(2-bromo-4-methylphenoxy)-N-(2-chloroprop-2-enyl)acetamide
CID 115636543

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid (CID 43618984) is 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)COc1ccc(C)cc1Br)C(=O)O.
What is the InChIKey of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid?
The InChIKey is CGRVMOHIBAXIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-4-7-15(3,14(19)20)17-13(18)9-21-12-6-5-10(2)8-11(12)16/h5-6,8H,4,7,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid?
2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid has a molecular weight of 358.23 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 43618984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).