2-[3-(2-fluorophenyl)butanoylamino]propanoic acid

C13H16FNO3 — CID 119225742

IUPAC2-[3-(2-fluorophenyl)butanoylamino]propanoic acid
SMILESCC(NC(=O)CC(C)c1ccccc1F)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8(10-5-3-4-6-11(10)14)7-12(16)15-9(2)13(17)18/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOSGRXXLHOUTMFJ-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.91
Rot. Bonds5

About 2-[3-(2-fluorophenyl)butanoylamino]propanoic acid

2-[3-(2-fluorophenyl)butanoylamino]propanoic acid (PubChem CID 119225742) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)butanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(2-fluorophenyl)butanoylamino]propanoic acid
PubChem CID119225742
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[3-(2-fluorophenyl)butanoylamino]propanoic acid
SMILESCC(NC(=O)CC(C)c1ccccc1F)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8(10-5-3-4-6-11(10)14)7-12(16)15-9(2)13(17)18/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOSGRXXLHOUTMFJ-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
CID 120523631
3-[3-(2-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119114018
N-[(2S)-1-aminopropan-2-yl]-3-(2-fluorophenyl)butanamide
CID 120505857
2-[3-(2-fluorophenyl)butanoylamino]acetic acid
CID 119171648
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740
(2R)-2-[3-(4-fluorophenyl)butanoylamino]propanoic acid
CID 119244525
N-(3-aminobutyl)-3-(2-fluorophenyl)butanamide
CID 119499708
N-(3-amino-2-methylpropyl)-3-(2-fluorophenyl)butanamide
CID 119995472
(2R)-2-[3-(2-fluorophenoxy)propanoylamino]propanoic acid
CID 54990985
(2R)-2-[3-(2,4-dihydroxyphenyl)butanoylamino]propanoic acid
CID 129246168
2-[3-(2-fluorophenyl)butanoylamino]-2-methylpentanoic acid
CID 119192367
3-amino-N-[1-(2-fluorophenyl)ethyl]butanamide
CID 60927923

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)butanoylamino]propanoic acid?
The IUPAC name of 2-[3-(2-fluorophenyl)butanoylamino]propanoic acid (CID 119225742) is 2-[3-(2-fluorophenyl)butanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(2-fluorophenyl)butanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(2-fluorophenyl)butanoylamino]propanoic acid is CC(NC(=O)CC(C)c1ccccc1F)C(=O)O.
What is the InChIKey of 2-[3-(2-fluorophenyl)butanoylamino]propanoic acid?
The InChIKey is OSGRXXLHOUTMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(10-5-3-4-6-11(10)14)7-12(16)15-9(2)13(17)18/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(2-fluorophenyl)butanoylamino]propanoic acid?
2-[3-(2-fluorophenyl)butanoylamino]propanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluorophenyl)butanoylamino]propanoic acid is sourced from PubChem (CID 119225742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).