3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid

C11H11F2NO4 — CID 82317064

IUPAC3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)c1c(F)cccc1F
InChIInChI=1S/C11H11F2NO4/c12-7-2-1-3-8(13)11(7)14(6-10(17)18)5-4-9(15)16/h1-3H,4-6H2,(H,15,16)(H,17,18)
InChIKeyUYRSSFOZIUKUIT-UHFFFAOYSA-N
MW259.21 g/mol
LogP1.33
Rot. Bonds6

About 3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid

3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid (PubChem CID 82317064) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid
PubChem CID82317064
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid
SMILESO=C(O)CCN(CC(=O)O)c1c(F)cccc1F
InChIInChI=1S/C11H11F2NO4/c12-7-2-1-3-8(13)11(7)14(6-10(17)18)5-4-9(15)16/h1-3H,4-6H2,(H,15,16)(H,17,18)
InChIKeyUYRSSFOZIUKUIT-UHFFFAOYSA-N
XLogP1.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[N-(carboxymethyl)-2,6-difluoroanilino]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

3-(2,6-difluoro-N-propylanilino)propanoic acid
CID 82317826
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-[N-(2-aminoethyl)-2-fluoroanilino]propanoic acid
CID 117013428
3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid
CID 82321349
3-[carboxymethyl-(2-fluorobenzoyl)amino]propanoic acid
CID 82324752
3-[(2-fluoro-6-methoxybenzoyl)-methylamino]propanoic acid
CID 65432056
2-(N-(3-ethoxy-3-oxopropyl)-2,3-difluoroanilino)acetic acid
CID 23052753
3-(2-fluoro-N-prop-2-enylanilino)propanoic acid
CID 82317541
3-(N-butyl-2-fluoroanilino)propanoic acid
CID 82317948
2-(N-butyl-2,6-dimethylanilino)acetic acid
CID 70523959
2-(2,6-difluoro-N-prop-2-enoylanilino)acetic acid
CID 121266178
3-[4-bromo-N-(carboxymethyl)anilino]propanoic acid
CID 82317034

Frequently Asked Questions

What is the IUPAC name of 3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid?
The IUPAC name of 3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid (CID 82317064) is 3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid.
What is the SMILES notation for 3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid?
The canonical SMILES for 3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid is O=C(O)CCN(CC(=O)O)c1c(F)cccc1F.
What is the InChIKey of 3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid?
The InChIKey is UYRSSFOZIUKUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c12-7-2-1-3-8(13)11(7)14(6-10(17)18)5-4-9(15)16/h1-3H,4-6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid?
3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid has a molecular weight of 259.21 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(carboxymethyl)-2,6-difluoroanilino]propanoic acid is sourced from PubChem (CID 82317064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).