2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid

C14H20FNO3 — CID 122127958

IUPAC2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cc(O)cc(F)c1)C(=O)O
InChIInChI=1S/C14H20FNO3/c1-9(2)3-11(14(18)19)8-16-7-10-4-12(15)6-13(17)5-10/h4-6,9,11,16-17H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyGXUOWAHZQWYGOO-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.37
Rot. Bonds7

About 2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid

2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122127958) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122127958
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cc(O)cc(F)c1)C(=O)O
InChIInChI=1S/C14H20FNO3/c1-9(2)3-11(14(18)19)8-16-7-10-4-12(15)6-13(17)5-10/h4-6,9,11,16-17H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyGXUOWAHZQWYGOO-UHFFFAOYSA-N
XLogP2.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122128133
2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127698
2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073221
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073056
4-methyl-2-[[[3-(4-methylphenyl)phenyl]methylamino]methyl]pentanoic acid
CID 122073126
2-[[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122128008
2-[[(2-cyclopropylpyrimidin-5-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122128204
2-[[(2-ethyl-6-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073363
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
2-[[(3-chloro-5-fluorophenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660622
2-[[(4-chlorothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073346

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid (CID 122127958) is 2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1cc(O)cc(F)c1)C(=O)O.
What is the InChIKey of 2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is GXUOWAHZQWYGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-9(2)3-11(14(18)19)8-16-7-10-4-12(15)6-13(17)5-10/h4-6,9,11,16-17H,3,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 269.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).