3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid

C12H15FN2O3 — CID 60987825

IUPAC3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)Nc1ccccc1F
InChIInChI=1S/C12H15FN2O3/c1-15(7-6-12(17)18)8-11(16)14-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyLHPILUSUIDWWMZ-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.17
Rot. Bonds6

About 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid

3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 60987825) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
PubChem CID60987825
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(=O)Nc1ccccc1F
InChIInChI=1S/C12H15FN2O3/c1-15(7-6-12(17)18)8-11(16)14-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyLHPILUSUIDWWMZ-UHFFFAOYSA-N
XLogP1.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
CID 15945240
4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834112
2-[[2-(2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008384
3-[[2-(2-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326624
N-(2-fluorophenyl)-3-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 24588973
N-(2-fluorophenyl)-2-[methyl-[3-(2-methylphenoxy)propyl]amino]acetamide
CID 78898101
2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913197
2-[ethylsulfonyl(methyl)amino]-N-(2-fluorophenyl)acetamide
CID 99818124
2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 43466135
N-(2-fluorophenyl)-3-[5-hydroxypentyl(methyl)amino]propanamide
CID 107204141
3-[cyclopropyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]propanoic acid
CID 60840730

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid (CID 60987825) is 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(=O)Nc1ccccc1F.
What is the InChIKey of 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is LHPILUSUIDWWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-15(7-6-12(17)18)8-11(16)14-10-5-3-2-4-9(10)13/h2-5H,6-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 60987825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).