2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid

C13H15F2NO3 — CID 120523631

IUPAC2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
SMILESCC(NC(=O)CC(C)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-7(5-12(17)16-8(2)13(18)19)10-4-3-9(14)6-11(10)15/h3-4,6-8H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBTVDUWFRSBRSKQ-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.05
Rot. Bonds5

About 2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid

2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid (PubChem CID 120523631) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
PubChem CID120523631
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
SMILESCC(NC(=O)CC(C)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H15F2NO3/c1-7(5-12(17)16-8(2)13(18)19)10-4-3-9(14)6-11(10)15/h3-4,6-8H,5H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBTVDUWFRSBRSKQ-UHFFFAOYSA-N
XLogP2.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[3-(2,4-difluorophenyl)butanoylamino]-3-methylpentanoic acid
CID 120517404
2-[3-(2-fluorophenyl)butanoylamino]propanoic acid
CID 119225742
2-[3-(2,4-difluorophenyl)butanoylamino]hexanoic acid
CID 120537901
(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
CID 119244525
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid
CID 120515884
(2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid
CID 129246168
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpentanoic acid
CID 120516951
3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid
CID 120525006
(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 96664419
3-amino-N-[2-(2,4-difluorophenyl)propyl]butanamide;hydrochloride
CID 119780239
ethyl (2S)-2-[[(3S)-3-(2,4-difluorophenyl)butanoyl]amino]-3-pyridin-2-ylpropanoate
CID 100633754
(2S)-2-[3-(4-ethylphenyl)butanoylamino]propanoic acid
CID 119942975

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid?
The IUPAC name of 2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid (CID 120523631) is 2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid is CC(NC(=O)CC(C)c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid?
The InChIKey is BTVDUWFRSBRSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-7(5-12(17)16-8(2)13(18)19)10-4-3-9(14)6-11(10)15/h3-4,6-8H,5H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid?
2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid has a molecular weight of 271.26 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid is sourced from PubChem (CID 120523631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).