2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid

C13H15F2NO3 — CID 119223283

IUPAC2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-2-11(13(18)19)16-12(17)6-3-8-7-9(14)4-5-10(8)15/h4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyHZUVVTCHYROFDJ-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.88
Rot. Bonds6

About 2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid

2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid (PubChem CID 119223283) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid
PubChem CID119223283
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-2-11(13(18)19)16-12(17)6-3-8-7-9(14)4-5-10(8)15/h4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyHZUVVTCHYROFDJ-UHFFFAOYSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2-bromo-5-chlorophenyl)propanoylamino]butanoic acid
CID 120687050
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-(2,5-difluorophenyl)propanamide
CID 94463666
(2R)-2-[3-(2,5-difluorophenyl)propanoylamino]-3-phenylpropanamide
CID 94818763
(E)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]hex-4-enoic acid
CID 120692986
(2R)-2-[3-(2-bromo-5-fluorophenyl)propanoylamino]propanoic acid
CID 120526889
N-(1-amino-4-methylpentan-2-yl)-3-(2,5-difluorophenyl)propanamide;hydrochloride
CID 119587847
N-[2-(2,5-difluorophenyl)ethyl]propanamide
CID 71113752
methyl (2R)-2-[2-(2,5-difluorophenyl)ethylamino]butanoate
CID 129402328
3-(2,5-difluorophenyl)-N-(2-hydroxyethyl)propanamide
CID 110902844
2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid
CID 64667971
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
N-[3-(aminomethyl)pentan-3-yl]-3-(2,5-difluorophenyl)propanamide
CID 119571102

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid?
The IUPAC name of 2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid (CID 119223283) is 2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid?
The canonical SMILES for 2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid is CCC(NC(=O)CCc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid?
The InChIKey is HZUVVTCHYROFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-2-11(13(18)19)16-12(17)6-3-8-7-9(14)4-5-10(8)15/h4-5,7,11H,2-3,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid?
2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid has a molecular weight of 271.26 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-difluorophenyl)propanoylamino]butanoic acid is sourced from PubChem (CID 119223283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).