3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid

C11H14FNO4 — CID 117359297

IUPAC3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)c(OC)cc1F
InChIInChI=1S/C11H14FNO4/c1-16-9-4-7(12)10(17-2)3-6(9)8(13)5-11(14)15/h3-4,8H,5,13H2,1-2H3,(H,14,15)
InChIKeyPURSDAQIUYFXSU-UHFFFAOYSA-N
MW243.23 g/mol
LogP1.32
Rot. Bonds5

About 3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid

3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid (PubChem CID 117359297) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
PubChem CID117359297
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)c(OC)cc1F
InChIInChI=1S/C11H14FNO4/c1-16-9-4-7(12)10(17-2)3-6(9)8(13)5-11(14)15/h3-4,8H,5,13H2,1-2H3,(H,14,15)
InChIKeyPURSDAQIUYFXSU-UHFFFAOYSA-N
XLogP1.32
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid
CID 117406580
3-amino-3-(2,5-difluoro-4-methoxyphenyl)-N'-methylpropanehydrazide
CID 116849719
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376
3-amino-3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
CID 117355526
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117366506
3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
CID 117350570
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
3-amino-N-methyl-3-(2,4,5-trimethoxyphenyl)propanamide
CID 116850705

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid (CID 117359297) is 3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid is COc1cc(C(N)CC(=O)O)c(OC)cc1F.
What is the InChIKey of 3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid?
The InChIKey is PURSDAQIUYFXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-16-9-4-7(12)10(17-2)3-6(9)8(13)5-11(14)15/h3-4,8H,5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid?
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid has a molecular weight of 243.23 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117359297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).