2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid

C11H11BrClNO4 — CID 65441782

IUPAC2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid
SMILESCC(=O)NC(COc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C11H11BrClNO4/c1-6(15)14-9(11(16)17)5-18-10-3-2-7(13)4-8(10)12/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyOGMVCIPRJDEHMU-UHFFFAOYSA-N
MW336.57 g/mol
LogP2.07
Rot. Bonds5

About 2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid

2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid (PubChem CID 65441782) has the molecular formula C11H11BrClNO4 and a molecular weight of 336.57 g/mol. Its IUPAC name is 2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid
PubChem CID65441782
Molecular FormulaC11H11BrClNO4
Molecular Weight336.57 g/mol
Exact Mass334.96
IUPAC Name2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid
SMILESCC(=O)NC(COc1ccc(Cl)cc1Br)C(=O)O
InChIInChI=1S/C11H11BrClNO4/c1-6(15)14-9(11(16)17)5-18-10-3-2-7(13)4-8(10)12/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyOGMVCIPRJDEHMU-UHFFFAOYSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.57
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(2-bromophenoxy)propanoic acid
CID 65442968
2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid
CID 113277242
2-acetamido-3-(2-chlorophenoxy)propanoic acid
CID 65443959
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]butanedioic acid
CID 78910185
2-acetamido-3-(2-chloro-5-fluorophenoxy)propanoic acid
CID 114264196
2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid
CID 65443573
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 79011222
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-acetamido-3-(2-methoxyphenoxy)propanoic acid
CID 65443160
3-(2-bromo-4-chlorophenoxy)-N'-hydroxy-2-methylpropanimidamide
CID 43175176
2-acetamido-3-(4-carbamoyl-2-methoxyphenoxy)propanoic acid
CID 65442777
1-(2-bromo-4-chlorophenoxy)butan-2-ol
CID 60880670

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid?
The IUPAC name of 2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid (CID 65441782) is 2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid is CC(=O)NC(COc1ccc(Cl)cc1Br)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid?
The InChIKey is OGMVCIPRJDEHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO4/c1-6(15)14-9(11(16)17)5-18-10-3-2-7(13)4-8(10)12/h2-4,9H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid?
2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid has a molecular weight of 336.57 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid is sourced from PubChem (CID 65441782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).