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

C12H16FNO5 — CID 117435384

IUPAC2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)c(OC)c(F)c1OC
InChIInChI=1S/C12H16FNO5/c1-17-8-5-6(4-7(14)12(15)16)10(18-2)9(13)11(8)19-3/h5,7H,4,14H2,1-3H3,(H,15,16)
InChIKeyJUXIOABTJWQOAA-UHFFFAOYSA-N
MW273.26 g/mol
LogP0.81
Rot. Bonds6

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

2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 117435384) has the molecular formula C12H16FNO5 and a molecular weight of 273.26 g/mol. Its IUPAC name is 2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
PubChem CID117435384
Molecular FormulaC12H16FNO5
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)c(OC)c(F)c1OC
InChIInChI=1S/C12H16FNO5/c1-17-8-5-6(4-7(14)12(15)16)10(18-2)9(13)11(8)19-3/h5,7H,4,14H2,1-3H3,(H,15,16)
InChIKeyJUXIOABTJWQOAA-UHFFFAOYSA-N
XLogP0.81
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
CID 117385929
2-amino-3-(4-chloro-3,5-difluoro-2-methoxyphenyl)propanoic acid
CID 117418267
2-amino-3-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117447869
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494624
2-amino-3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)propanoic acid
CID 117470379
2-amino-3-(2-hydroxy-5-methoxy-4-methylphenyl)propanoic acid
CID 117323060
2-amino-3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117329895
2-amino-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117326521
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421669
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid (CID 117435384) is 2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid is COc1cc(CC(N)C(=O)O)c(OC)c(F)c1OC.
What is the InChIKey of 2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid?
The InChIKey is JUXIOABTJWQOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5/c1-17-8-5-6(4-7(14)12(15)16)10(18-2)9(13)11(8)19-3/h5,7H,4,14H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid?
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 273.26 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117435384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).