3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid

C15H20FNO4 — CID 119249807

IUPAC3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(CCC(=O)NCC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C15H20FNO4/c1-15(2,14(19)20)9-17-13(18)7-5-10-4-6-12(21-3)11(16)8-10/h4,6,8H,5,7,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJDDUENAUGYZINM-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.99
Rot. Bonds7

About 3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid

3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid (PubChem CID 119249807) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid
PubChem CID119249807
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(CCC(=O)NCC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C15H20FNO4/c1-15(2,14(19)20)9-17-13(18)7-5-10-4-6-12(21-3)11(16)8-10/h4,6,8H,5,7,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJDDUENAUGYZINM-UHFFFAOYSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 110001057
N-(3-aminopropyl)-3-(3-fluoro-4-methoxyphenyl)propanamide;hydrochloride
CID 119405460
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
3-(3-fluoro-4-methoxyphenyl)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119430182
3-(3-fluoro-4-methoxyphenyl)-N-[2-(methylamino)propyl]propanamide
CID 120829586
1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 110775671
N-[[4-(dimethylamino)phenyl]methyl]-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 51275994
3-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)propanamide
CID 51275993
3-(3-fluoro-4-methoxyphenyl)-N-[(3-methylphenyl)methyl]propanamide
CID 134003498
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119318444
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
CID 21282395
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 47091557

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid (CID 119249807) is 3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid is COc1ccc(CCC(=O)NCC(C)(C)C(=O)O)cc1F.
What is the InChIKey of 3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is JDDUENAUGYZINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-15(2,14(19)20)9-17-13(18)7-5-10-4-6-12(21-3)11(16)8-10/h4,6,8H,5,7,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid?
3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).