2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid

C12H14FNO4 — CID 82317163

IUPAC2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
SMILESCC(C(=O)O)N(CCC(=O)O)c1cccc(F)c1
InChIInChI=1S/C12H14FNO4/c1-8(12(17)18)14(6-5-11(15)16)10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyCLGDARFUDCKYKX-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.58
Rot. Bonds6

About 2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid

2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid (PubChem CID 82317163) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid.

Molecular Properties

Compound Name2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
PubChem CID82317163
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
SMILESCC(C(=O)O)N(CCC(=O)O)c1cccc(F)c1
InChIInChI=1S/C12H14FNO4/c1-8(12(17)18)14(6-5-11(15)16)10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyCLGDARFUDCKYKX-UHFFFAOYSA-N
XLogP1.58
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
3-[N-(2,2-dimethylpropanoyl)-3-fluoroanilino]propanoic acid
CID 28764336
2-[N-(3-aminopropyl)-3-fluoroanilino]-N-ethylpropanamide
CID 43319058
3-(3-fluoro-N-(3-fluorobenzoyl)anilino)propanoic acid
CID 82321619
2-[N-propyl-3-(trifluoromethyl)anilino]propanoic acid
CID 133150394
3-(3-fluoro-N-phenacylanilino)propanoic acid
CID 82319710
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319342
2-[N-(2-carboxyethyl)-2-ethylanilino]propanoic acid
CID 82317140
3-[[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911679
2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid
CID 82317155
(3-fluorophenyl)-propan-2-ylcarbamic acid
CID 57350235

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid?
The IUPAC name of 2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid (CID 82317163) is 2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid.
What is the SMILES notation for 2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid?
The canonical SMILES for 2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid is CC(C(=O)O)N(CCC(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid?
The InChIKey is CLGDARFUDCKYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-8(12(17)18)14(6-5-11(15)16)10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid?
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid is sourced from PubChem (CID 82317163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).