2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid

C13H15F2NO4 — CID 119225804

IUPAC2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid
SMILESCC(NC(=O)CCc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C13H15F2NO4/c1-8(12(18)19)16-11(17)7-4-9-2-5-10(6-3-9)20-13(14)15/h2-3,5-6,8,13H,4,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyBXVKZAGIIYTTQE-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.81
Rot. Bonds7

About 2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid

2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid (PubChem CID 119225804) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid
PubChem CID119225804
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid
SMILESCC(NC(=O)CCc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C13H15F2NO4/c1-8(12(18)19)16-11(17)7-4-9-2-5-10(6-3-9)20-13(14)15/h2-3,5-6,8,13H,4,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyBXVKZAGIIYTTQE-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-[4-(difluoromethoxy)phenyl]propanamide
CID 120507742
3-[4-(difluoromethoxy)phenyl]-N-(2-hydroxypropyl)propanamide
CID 110886635
3-[4-(difluoromethoxy)phenyl]-N-(1-phenylbutyl)propanamide
CID 112814215
3-[4-(difluoromethoxy)phenyl]-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 86922906
3-[4-(difluoromethoxy)phenyl]-N-methylsulfonylpropanamide
CID 146154209
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-pyridin-4-ylpropanamide
CID 60504747
N-benzyl-3-[4-(difluoromethoxy)phenyl]propanamide
CID 86922848
N-propan-2-yl-3-(4-propan-2-yloxyphenyl)propanamide
CID 170371171
4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid
CID 119201407
N-[4-(difluoromethoxy)phenyl]-3-(4-ethylphenyl)propanamide
CID 9427794
N-(3-amino-2-methylpropyl)-3-[4-(difluoromethoxy)phenyl]propanamide;hydrochloride
CID 119998237
N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502657

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid?
The IUPAC name of 2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid (CID 119225804) is 2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid is CC(NC(=O)CCc1ccc(OC(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid?
The InChIKey is BXVKZAGIIYTTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-8(12(18)19)16-11(17)7-4-9-2-5-10(6-3-9)20-13(14)15/h2-3,5-6,8,13H,4,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid?
2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid has a molecular weight of 287.26 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid is sourced from PubChem (CID 119225804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).