2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid

C12H13F2NO3 — CID 119171811

IUPAC2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCc1cc(F)ccc1F
InChIInChI=1S/C12H13F2NO3/c1-15(7-12(17)18)11(16)5-2-8-6-9(13)3-4-10(8)14/h3-4,6H,2,5,7H2,1H3,(H,17,18)
InChIKeyFVKDGDDIOYUKKS-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.44
Rot. Bonds5

About 2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid

2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid (PubChem CID 119171811) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid
PubChem CID119171811
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCc1cc(F)ccc1F
InChIInChI=1S/C12H13F2NO3/c1-15(7-12(17)18)11(16)5-2-8-6-9(13)3-4-10(8)14/h3-4,6H,2,5,7H2,1H3,(H,17,18)
InChIKeyFVKDGDDIOYUKKS-UHFFFAOYSA-N
XLogP1.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butan-2-yl-[3-(2,5-difluorophenyl)propanoyl]amino]acetic acid
CID 119955011
3-(2,5-difluorophenyl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55996807
3-(2,5-difluorophenyl)-N-methyl-N-piperidin-4-ylpropanamide
CID 119443603
2-[[2-(5-chloro-2-fluorophenyl)acetyl]-methylamino]acetic acid
CID 82484267
3-(2,5-difluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 86827651
2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid
CID 119172006
N-(1-aminopropan-2-yl)-3-(2,5-difluorophenyl)-N-methylpropanamide;hydrochloride
CID 119584126
2-[[2-(2,5-difluorophenyl)acetyl]-ethylamino]acetic acid
CID 119206164
2-chloro-N-[2-(2,5-difluorophenyl)ethyl]-N-methylacetamide
CID 115162189
3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid
CID 119207846
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
1-cyclopropyl-3-(2,5-difluorophenyl)propan-1-one
CID 63351882

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid?
The IUPAC name of 2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid (CID 119171811) is 2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)CCc1cc(F)ccc1F.
What is the InChIKey of 2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid?
The InChIKey is FVKDGDDIOYUKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-15(7-12(17)18)11(16)5-2-8-6-9(13)3-4-10(8)14/h3-4,6H,2,5,7H2,1H3,(H,17,18).
What are the key properties of 2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid?
2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid has a molecular weight of 257.24 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-difluorophenyl)propanoyl-methylamino]acetic acid is sourced from PubChem (CID 119171811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).