2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid

C11H12F2N2O3 — CID 43467290

IUPAC2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid
SMILESCC(NCC(=O)Nc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C11H12F2N2O3/c1-6(11(17)18)14-5-10(16)15-9-4-7(12)2-3-8(9)13/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyDEHLWYLGLHZTGR-UHFFFAOYSA-N
MW258.22 g/mol
LogP0.97
Rot. Bonds5

About 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid

2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 43467290) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID43467290
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid
SMILESCC(NCC(=O)Nc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C11H12F2N2O3/c1-6(11(17)18)14-5-10(16)15-9-4-7(12)2-3-8(9)13/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyDEHLWYLGLHZTGR-UHFFFAOYSA-N
XLogP0.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83195208
(2R)-2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83194252
(2S)-2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83193996
2-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466905
N-(2,5-difluorophenyl)-2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8919204
N-(2,5-difluorophenyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393367
4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61157031
2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105354025
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
(2R)-2-[[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194221
N-(2,5-difluorophenyl)-3-hydroxypropanamide
CID 68503422
2-[[(1R)-1-(4-bromophenyl)propyl]amino]-N-(2,5-difluorophenyl)acetamide
CID 9263902

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid (CID 43467290) is 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid is CC(NCC(=O)Nc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is DEHLWYLGLHZTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-6(11(17)18)14-5-10(16)15-9-4-7(12)2-3-8(9)13/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid?
2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 258.22 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 43467290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).