4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid

C14H18FNO4 — CID 80538101

IUPAC4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)CCOc1ccccc1F)C(=O)O
InChIInChI=1S/C14H18FNO4/c1-10(14(18)19)6-8-16-13(17)7-9-20-12-5-3-2-4-11(12)15/h2-5,10H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyQYHXVFSFRLNXMD-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.82
Rot. Bonds8

About 4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid

4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid (PubChem CID 80538101) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
PubChem CID80538101
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)CCOc1ccccc1F)C(=O)O
InChIInChI=1S/C14H18FNO4/c1-10(14(18)19)6-8-16-13(17)7-9-20-12-5-3-2-4-11(12)15/h2-5,10H,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyQYHXVFSFRLNXMD-UHFFFAOYSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-3-(2-fluorophenoxy)propanamide;hydrochloride
CID 119382925
3-(2-fluorophenoxy)-N-propylpropanamide
CID 60637780
3-(2-fluorophenoxy)-N-(2-hydroxyethyl)propanamide
CID 43388959
(2R)-2-[3-(2-fluorophenoxy)propanoylamino]propanoic acid
CID 54990985
5-[3-(2-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 82009038
(2S)-3-[3-(2-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107833559
3-(2-fluorophenoxy)-N-[2-(methylamino)propyl]propanamide
CID 120831531
N-[2-(ethylamino)ethyl]-3-(2-fluorophenoxy)propanamide;hydrochloride
CID 119505851
(2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822360
N-[(2R)-2-(ethylamino)propyl]-3-(2-fluorophenoxy)propanamide
CID 120650525
3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676014
3-[3-(2-fluorophenoxy)propanoylamino]-2,2-dimethylpropanoic acid
CID 81370073

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid (CID 80538101) is 4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid is CC(CCNC(=O)CCOc1ccccc1F)C(=O)O.
What is the InChIKey of 4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid?
The InChIKey is QYHXVFSFRLNXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-10(14(18)19)6-8-16-13(17)7-9-20-12-5-3-2-4-11(12)15/h2-5,10H,6-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid?
4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80538101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).