3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid

C13H17FN2O4 — CID 82326609

IUPAC3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCO)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O4/c14-10-1-3-11(4-2-10)15-12(18)9-16(7-8-17)6-5-13(19)20/h1-4,17H,5-9H2,(H,15,18)(H,19,20)
InChIKeyKXSUTYPXKFGJSK-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.53
Rot. Bonds8

About 3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid

3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid (PubChem CID 82326609) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid
PubChem CID82326609
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCO)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O4/c14-10-1-3-11(4-2-10)15-12(18)9-16(7-8-17)6-5-13(19)20/h1-4,17H,5-9H2,(H,15,18)(H,19,20)
InChIKeyKXSUTYPXKFGJSK-UHFFFAOYSA-N
XLogP0.53
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-fluoroanilino)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82326611
N-(4-fluorophenyl)-2-[2-hydroxyethyl(2-methoxyethyl)amino]acetamide
CID 111436369
3-[[2-(3,4-dimethylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid
CID 82326677
N-(4-fluorophenyl)-3-hydroxypropanamide
CID 12748696
N-(4-fluorophenyl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide
CID 111109944
N-(4-fluorophenyl)-2-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]acetamide
CID 106617853
7-(4-fluoroanilino)-7-oxoheptanoic acid
CID 68559650
2-[bis(2-hydroxyethyl)amino]-N-(4-ethoxyphenyl)acetamide
CID 60686420
N-(4-aminophenyl)-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 61425121
2-[ethyl(2-hydroxyethyl)amino]-N-(4-methylphenyl)acetamide
CID 31993110
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid
CID 82326666
2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylacetamide
CID 2608827

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid (CID 82326609) is 3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid is O=C(O)CCN(CCO)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid?
The InChIKey is KXSUTYPXKFGJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c14-10-1-3-11(4-2-10)15-12(18)9-16(7-8-17)6-5-13(19)20/h1-4,17H,5-9H2,(H,15,18)(H,19,20).
What are the key properties of 3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid?
3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid has a molecular weight of 284.29 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluoroanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]propanoic acid is sourced from PubChem (CID 82326609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).