4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid

C13H18FNO3 — CID 117391009

IUPAC4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
SMILESCOc1c(C)c(F)cc(C(N)CCC(=O)O)c1C
InChIInChI=1S/C13H18FNO3/c1-7-9(11(15)4-5-12(16)17)6-10(14)8(2)13(7)18-3/h6,11H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyGKAMYAKDRSWZII-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.32
Rot. Bonds5

About 4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid

4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid (PubChem CID 117391009) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
PubChem CID117391009
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
SMILESCOc1c(C)c(F)cc(C(N)CCC(=O)O)c1C
InChIInChI=1S/C13H18FNO3/c1-7-9(11(15)4-5-12(16)17)6-10(14)8(2)13(7)18-3/h6,11H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyGKAMYAKDRSWZII-UHFFFAOYSA-N
XLogP2.32
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 117385778
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid
CID 117385792
4-amino-4-(2,4-difluoro-3-methoxyphenyl)butanoic acid
CID 117364223
4-amino-4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butanoic acid
CID 117435434
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84800908
4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
CID 117432164
4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid (CID 117391009) is 4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid is COc1c(C)c(F)cc(C(N)CCC(=O)O)c1C.
What is the InChIKey of 4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid?
The InChIKey is GKAMYAKDRSWZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-7-9(11(15)4-5-12(16)17)6-10(14)8(2)13(7)18-3/h6,11H,4-5,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid?
4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid has a molecular weight of 255.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid is sourced from PubChem (CID 117391009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).