2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid

C15H20FNO4 — CID 43467510

IUPAC2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)CCOc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H20FNO4/c1-15(2,3)13(14(19)20)17-12(18)7-8-21-11-6-4-5-10(16)9-11/h4-6,9,13H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZXENYHKJOPQWQF-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.21
Rot. Bonds6

About 2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid

2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid (PubChem CID 43467510) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
PubChem CID43467510
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)CCOc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H20FNO4/c1-15(2,3)13(14(19)20)17-12(18)7-8-21-11-6-4-5-10(16)9-11/h4-6,9,13H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyZXENYHKJOPQWQF-UHFFFAOYSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467655
(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid
CID 61143659
(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
CID 119359981
(2R)-2-[3-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
CID 103926654
3-(3-fluorophenoxy)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 43500929
3-[3-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66167434
3-(3-fluorophenoxy)-N-(2-hydroxy-3-methylbutyl)propanamide
CID 115746113
2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
CID 119211432
methyl 3-(3-fluorophenoxy)propanoate
CID 28889468
4-(3-fluorophenoxy)-N-(1-hydroxypropan-2-yl)butanamide
CID 110901665
(2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926914
2-[3-(3-fluorophenoxy)propanoylamino]oxyacetic acid
CID 63930757

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid (CID 43467510) is 2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)CCOc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is ZXENYHKJOPQWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-15(2,3)13(14(19)20)17-12(18)7-8-21-11-6-4-5-10(16)9-11/h4-6,9,13H,7-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid?
2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).