2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid

C12H16FNO3 — CID 112606709

IUPAC2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1cccc(F)c1O)C(=O)O
InChIInChI=1S/C12H16FNO3/c1-7(2)10(12(16)17)14-6-8-4-3-5-9(13)11(8)15/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)
InChIKeyAXWHSROFONMDGT-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.73
Rot. Bonds5

About 2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid

2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 112606709) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
PubChem CID112606709
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1cccc(F)c1O)C(=O)O
InChIInChI=1S/C12H16FNO3/c1-7(2)10(12(16)17)14-6-8-4-3-5-9(13)11(8)15/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)
InChIKeyAXWHSROFONMDGT-UHFFFAOYSA-N
XLogP1.73
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.73
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

2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
2-fluoro-6-[(3-methylbutan-2-ylamino)methyl]phenol
CID 112606368
(2R)-2-[(3-chloro-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120511133
(2R)-2-[(2,3-dimethylphenyl)methylamino]-3-methylbutanoic acid
CID 120511156
(2R)-3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120511025
3-methyl-2-[(2,4,5-trifluorophenyl)methylamino]butanoic acid
CID 106463355
2-[[(2,2-dimethyl-1-phenylpropyl)amino]methyl]-6-fluorophenol
CID 115951224
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
CID 112606293
methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate
CID 114283733
2-fluoro-6-[(4-phenylbutan-2-ylamino)methyl]phenol
CID 115951015
2-[(2-acetamidophenyl)methylamino]-3-methylbutanoic acid
CID 66419829

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid (CID 112606709) is 2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid is CC(C)C(NCc1cccc(F)c1O)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is AXWHSROFONMDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-7(2)10(12(16)17)14-6-8-4-3-5-9(13)11(8)15/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid?
2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 112606709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).