3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid

C16H24FNO2 — CID 82327791

IUPAC3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid
SMILESCC(C)CCN(Cc1ccccc1F)CC(C)C(=O)O
InChIInChI=1S/C16H24FNO2/c1-12(2)8-9-18(10-13(3)16(19)20)11-14-6-4-5-7-15(14)17/h4-7,12-13H,8-11H2,1-3H3,(H,19,20)
InChIKeyGDPRGYRHZOSFED-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.39
Rot. Bonds8

About 3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid

3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid (PubChem CID 82327791) has the molecular formula C16H24FNO2 and a molecular weight of 281.37 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid
PubChem CID82327791
Molecular FormulaC16H24FNO2
Molecular Weight281.37 g/mol
Exact Mass281.18
IUPAC Name3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid
SMILESCC(C)CCN(Cc1ccccc1F)CC(C)C(=O)O
InChIInChI=1S/C16H24FNO2/c1-12(2)8-9-18(10-13(3)16(19)20)11-14-6-4-5-7-15(14)17/h4-7,12-13H,8-11H2,1-3H3,(H,19,20)
InChIKeyGDPRGYRHZOSFED-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327787
2-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-1-phenylethanol
CID 42836977
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
3-[2-fluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319181
2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82328907
2-methyl-3-[3-methylbutyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82328908
(2S)-1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93147028
2-[(2-fluorophenyl)methyl]-5-methylhexanoic acid
CID 60793786
2-[[bis(3-methylbutyl)amino]methyl]phenol
CID 107871853
N'-[(2-fluorophenyl)methyl]-N,N-dimethyl-N'-(5-methylhexyl)ethane-1,2-diamine
CID 58597811
3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327645
3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid (CID 82327791) is 3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid is CC(C)CCN(Cc1ccccc1F)CC(C)C(=O)O.
What is the InChIKey of 3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid?
The InChIKey is GDPRGYRHZOSFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO2/c1-12(2)8-9-18(10-13(3)16(19)20)11-14-6-4-5-7-15(14)17/h4-7,12-13H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid?
3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid has a molecular weight of 281.37 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82327791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).