4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid

C11H14FNO3 — CID 84691030

IUPAC4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
SMILESCc1cc(O)c(C(N)CCC(=O)O)cc1F
InChIInChI=1S/C11H14FNO3/c1-6-4-10(14)7(5-8(6)12)9(13)2-3-11(15)16/h4-5,9,14H,2-3,13H2,1H3,(H,15,16)
InChIKeyVKXIUQSAPOYIDX-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.70
Rot. Bonds4

About 4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid

4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid (PubChem CID 84691030) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
PubChem CID84691030
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Name4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
SMILESCc1cc(O)c(C(N)CCC(=O)O)cc1F
InChIInChI=1S/C11H14FNO3/c1-6-4-10(14)7(5-8(6)12)9(13)2-3-11(15)16/h4-5,9,14H,2-3,13H2,1H3,(H,15,16)
InChIKeyVKXIUQSAPOYIDX-UHFFFAOYSA-N
XLogP1.70
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312
5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid
CID 116937894
4-amino-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)butanoic acid
CID 117417725
3-amino-3-(5-fluoro-4-hydroxy-2-methylphenyl)propanoic acid
CID 84782589
4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
CID 117391009
4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]butanoic acid
CID 117396124
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117488968
4-amino-4-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid
CID 84800902

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid (CID 84691030) is 4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid is Cc1cc(O)c(C(N)CCC(=O)O)cc1F.
What is the InChIKey of 4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid?
The InChIKey is VKXIUQSAPOYIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-6-4-10(14)7(5-8(6)12)9(13)2-3-11(15)16/h4-5,9,14H,2-3,13H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid?
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid has a molecular weight of 227.23 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid is sourced from PubChem (CID 84691030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).