2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid

C12H13F2NO4 — CID 119171905

IUPAC2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid
SMILESCC(Oc1ccc(F)c(F)c1)C(=O)N(C)CC(=O)O
InChIInChI=1S/C12H13F2NO4/c1-7(12(18)15(2)6-11(16)17)19-8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyDENYNLPUBFVIIA-UHFFFAOYSA-N
MW273.24 g/mol
LogP1.28
Rot. Bonds5

About 2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid

2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid (PubChem CID 119171905) has the molecular formula C12H13F2NO4 and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid
PubChem CID119171905
Molecular FormulaC12H13F2NO4
Molecular Weight273.24 g/mol
Exact Mass273.08
IUPAC Name2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid
SMILESCC(Oc1ccc(F)c(F)c1)C(=O)N(C)CC(=O)O
InChIInChI=1S/C12H13F2NO4/c1-7(12(18)15(2)6-11(16)17)19-8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyDENYNLPUBFVIIA-UHFFFAOYSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-cyanophenoxy)propanoyl-methylamino]acetic acid
CID 43092177
2-[2-(3-tert-butylphenoxy)propanoyl-methylamino]acetic acid
CID 119172411
2-(3,4-difluorophenoxy)pentan-3-one
CID 64869123
(2S)-N-(cyclopropylmethyl)-2-(3,4-difluorophenoxy)propanamide
CID 95160340
(3R)-3-[[(2S)-2-(3,4-difluorophenoxy)propanoyl]-methylamino]-3-phenylpropanamide
CID 124739283
N-(2-aminoethyl)-2-(3,4-difluorophenoxy)-N-(2-phenylethyl)propanamide
CID 120886600
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-2-phenoxypropanamide
CID 55580788
2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid
CID 119225124
(2S)-N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-chlorophenoxy)-N-methylpropanamide
CID 99643676
2-(3,4-difluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119430409
2-(3,4-difluorophenoxy)-N-(2-hydroxy-2-phenylethyl)propanamide
CID 51097366
4-[2-(3-fluorophenoxy)propanoyl-methylamino]butanoic acid
CID 43360056

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid?
The IUPAC name of 2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid (CID 119171905) is 2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid is CC(Oc1ccc(F)c(F)c1)C(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid?
The InChIKey is DENYNLPUBFVIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-7(12(18)15(2)6-11(16)17)19-8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid?
2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid has a molecular weight of 273.24 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenoxy)propanoyl-methylamino]acetic acid is sourced from PubChem (CID 119171905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).