3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid

C11H11ClFNO3 — CID 3476851

IUPAC3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C11H11ClFNO3/c12-8-2-1-3-9(13)7(8)6-10(15)14-5-4-11(16)17/h1-3H,4-6H2,(H,14,15)(H,16,17)
InChIKeyFXLUHTXYENWFKY-UHFFFAOYSA-N
MW259.66 g/mol
LogP1.61
Rot. Bonds5

About 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid

3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid (PubChem CID 3476851) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid
PubChem CID3476851
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C11H11ClFNO3/c12-8-2-1-3-9(13)7(8)6-10(15)14-5-4-11(16)17/h1-3H,4-6H2,(H,14,15)(H,16,17)
InChIKeyFXLUHTXYENWFKY-UHFFFAOYSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid (CID 3476851) is 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid is O=C(O)CCNC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid?
The InChIKey is FXLUHTXYENWFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c12-8-2-1-3-9(13)7(8)6-10(15)14-5-4-11(16)17/h1-3H,4-6H2,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid?
3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid has a molecular weight of 259.66 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 3476851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).