4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid

C11H14FNO3 — CID 84691044

IUPAC4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid
SMILESCc1ccc(F)c(C(CN)CC(=O)O)c1O
InChIInChI=1S/C11H14FNO3/c1-6-2-3-8(12)10(11(6)16)7(5-13)4-9(14)15/h2-3,7,16H,4-5,13H2,1H3,(H,14,15)
InChIKeyNWYHOSSEIZRTKN-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.36
Rot. Bonds4

About 4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid

4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid (PubChem CID 84691044) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is 4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid
PubChem CID84691044
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Name4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid
SMILESCc1ccc(F)c(C(CN)CC(=O)O)c1O
InChIInChI=1S/C11H14FNO3/c1-6-2-3-8(12)10(11(6)16)7(5-13)4-9(14)15/h2-3,7,16H,4-5,13H2,1H3,(H,14,15)
InChIKeyNWYHOSSEIZRTKN-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
4-amino-3-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791306
(2S)-2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetic acid
CID 66510686
ethyl (3R)-3-amino-2-fluoro-3-(6-fluoro-2-hydroxy-3-methylphenyl)propanoate
CID 171253983
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257321
2-[(1R)-1-amino-2,2-difluoroethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253959
4-amino-3-(3-methylfuran-2-yl)butanoic acid
CID 82601627
2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253947
(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306
2-(1-amino-3-hydroxypropyl)-3-fluoro-6-methylphenol
CID 84668827
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile
CID 130061204

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid?
The IUPAC name of 4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid (CID 84691044) is 4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid?
The canonical SMILES for 4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid is Cc1ccc(F)c(C(CN)CC(=O)O)c1O.
What is the InChIKey of 4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid?
The InChIKey is NWYHOSSEIZRTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-6-2-3-8(12)10(11(6)16)7(5-13)4-9(14)15/h2-3,7,16H,4-5,13H2,1H3,(H,14,15).
What are the key properties of 4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid?
4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid has a molecular weight of 227.23 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(6-fluoro-2-hydroxy-3-methylphenyl)butanoic acid is sourced from PubChem (CID 84691044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).