2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid

C11H11ClFNO4 — CID 65443573

IUPAC2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid
SMILESCC(=O)NC(COc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11ClFNO4/c1-6(15)14-10(11(16)17)5-18-7-2-3-9(13)8(12)4-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyHBGSXIRRYUEDRF-UHFFFAOYSA-N
MW275.66 g/mol
LogP1.45
Rot. Bonds5

About 2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid

2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid (PubChem CID 65443573) has the molecular formula C11H11ClFNO4 and a molecular weight of 275.66 g/mol. Its IUPAC name is 2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid
PubChem CID65443573
Molecular FormulaC11H11ClFNO4
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid
SMILESCC(=O)NC(COc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11ClFNO4/c1-6(15)14-10(11(16)17)5-18-7-2-3-9(13)8(12)4-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)
InChIKeyHBGSXIRRYUEDRF-UHFFFAOYSA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(4-fluorophenoxy)propanoic acid
CID 65442176
methyl 3-(3-chloro-4-fluorophenoxy)-2-methylpropanoate
CID 43402742
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
2-acetamido-3-(2-bromo-4-chlorophenoxy)propanoic acid
CID 65441782
2-acetamido-3-(2-chloro-5-fluorophenoxy)propanoic acid
CID 114264196
2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid
CID 65441613
(2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 119364207
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 120702011
2-acetamido-3-(2-chlorophenoxy)propanoic acid
CID 65443959
2-acetamido-3-[3-(diethylamino)phenoxy]propanoic acid
CID 65444187
2-acetamido-3-(5-chloro-2-cyanophenoxy)propanoic acid
CID 113277242
2-acetamido-3-(4-butan-2-ylphenoxy)propanoic acid
CID 107663499

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid?
The IUPAC name of 2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid (CID 65443573) is 2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid is CC(=O)NC(COc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid?
The InChIKey is HBGSXIRRYUEDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO4/c1-6(15)14-10(11(16)17)5-18-7-2-3-9(13)8(12)4-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid?
2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid has a molecular weight of 275.66 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid is sourced from PubChem (CID 65443573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).