3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid

C11H14FNO3 — CID 84691052

IUPAC3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
SMILESCOc1c(F)ccc(C)c1C(CN)C(=O)O
InChIInChI=1S/C11H14FNO3/c1-6-3-4-8(12)10(16-2)9(6)7(5-13)11(14)15/h3-4,7H,5,13H2,1-2H3,(H,14,15)
InChIKeyLZQRLCVFHTVOCZ-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.27
Rot. Bonds4

About 3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid

3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid (PubChem CID 84691052) has the molecular formula C11H14FNO3 and a molecular weight of 227.23 g/mol. Its IUPAC name is 3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
PubChem CID84691052
Molecular FormulaC11H14FNO3
Molecular Weight227.23 g/mol
Exact Mass227.10
IUPAC Name3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid
SMILESCOc1c(F)ccc(C)c1C(CN)C(=O)O
InChIInChI=1S/C11H14FNO3/c1-6-3-4-8(12)10(16-2)9(6)7(5-13)11(14)15/h3-4,7H,5,13H2,1-2H3,(H,14,15)
InChIKeyLZQRLCVFHTVOCZ-UHFFFAOYSA-N
XLogP1.27
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
3-amino-2-(2-methoxy-3-methyl-6-methylsulfanylphenyl)propanoic acid
CID 117391597
ethyl 2-(3,6-difluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117367210
2-(3,6-difluoro-2-methoxyphenyl)propan-1-amine
CID 117290019
3-amino-2-[2,6-difluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117364248
3-amino-2-(2,6-difluoro-3,5-dimethylphenyl)propanoic acid
CID 84792620
3-amino-2-(2,6-difluoro-3-hydroxyphenyl)propanoic acid
CID 84785065
3-amino-2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117359416
3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
CID 117471394
3-amino-2-[3-(difluoromethyl)-2-methoxyphenyl]propanoic acid
CID 117364253
2-(3-fluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117328468
3-amino-2-(3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117323026

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid (CID 84691052) is 3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid is COc1c(F)ccc(C)c1C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid?
The InChIKey is LZQRLCVFHTVOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-6-3-4-8(12)10(16-2)9(6)7(5-13)11(14)15/h3-4,7H,5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid?
3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid has a molecular weight of 227.23 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3-fluoro-2-methoxy-6-methylphenyl)propanoic acid is sourced from PubChem (CID 84691052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).