2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid

C13H15F2NO4 — CID 119187453

IUPAC2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid
SMILESCC(Oc1ccc(F)c(F)c1)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C13H15F2NO4/c1-7(11(17)16-13(2,3)12(18)19)20-8-4-5-9(14)10(15)6-8/h4-7H,1-3H3,(H,16,17)(H,18,19)
InChIKeyJACSWPJBTXOUIA-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.71
Rot. Bonds5

About 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid

2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid (PubChem CID 119187453) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid
PubChem CID119187453
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid
SMILESCC(Oc1ccc(F)c(F)c1)C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C13H15F2NO4/c1-7(11(17)16-13(2,3)12(18)19)20-8-4-5-9(14)10(15)6-8/h4-7H,1-3H3,(H,16,17)(H,18,19)
InChIKeyJACSWPJBTXOUIA-UHFFFAOYSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[2-(4-methylphenoxy)propanoylamino]propanoic acid
CID 61261172
2-methyl-2-(2-phenoxypropanoylamino)propanoic acid
CID 61262074
2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 119187898
2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid
CID 119225124
2-(3,4-difluorophenoxy)-N-phenylpropanamide
CID 42982598
N-[3-(aminomethyl)pentan-3-yl]-2-(3,4-difluorophenoxy)propanamide;hydrochloride
CID 119569334
(2S)-N-(cyclopropylmethyl)-2-(3,4-difluorophenoxy)propanamide
CID 95160340
2-(3,4-difluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119430409
4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229245
N-(2-aminophenyl)-2-(3,4-difluorophenoxy)propanamide
CID 43554689
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-difluorophenoxy)propanamide
CID 8578068
2-(3,4-difluorophenoxy)-N-(2-hydroxy-2-phenylethyl)propanamide
CID 51097366

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid (CID 119187453) is 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid is CC(Oc1ccc(F)c(F)c1)C(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid?
The InChIKey is JACSWPJBTXOUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-7(11(17)16-13(2,3)12(18)19)20-8-4-5-9(14)10(15)6-8/h4-7H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid?
2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid has a molecular weight of 287.26 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenoxy)propanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119187453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).