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

C11H13F2NO4 — CID 117406580

IUPAC3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)c(F)c(OC)c1F
InChIInChI=1S/C11H13F2NO4/c1-17-7-3-5(6(14)4-8(15)16)9(12)11(18-2)10(7)13/h3,6H,4,14H2,1-2H3,(H,15,16)
InChIKeyMYGGYLLKNJHMPX-UHFFFAOYSA-N
MW261.22 g/mol
LogP1.46
Rot. Bonds5

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

3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid (PubChem CID 117406580) has the molecular formula C11H13F2NO4 and a molecular weight of 261.22 g/mol. Its IUPAC name is 3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid
PubChem CID117406580
Molecular FormulaC11H13F2NO4
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Name3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)c(F)c(OC)c1F
InChIInChI=1S/C11H13F2NO4/c1-17-7-3-5(6(14)4-8(15)16)9(12)11(18-2)10(7)13/h3,6H,4,14H2,1-2H3,(H,15,16)
InChIKeyMYGGYLLKNJHMPX-UHFFFAOYSA-N
XLogP1.46
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494617
3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84800908
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid (CID 117406580) is 3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid is COc1cc(C(N)CC(=O)O)c(F)c(OC)c1F.
What is the InChIKey of 3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid?
The InChIKey is MYGGYLLKNJHMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4/c1-17-7-3-5(6(14)4-8(15)16)9(12)11(18-2)10(7)13/h3,6H,4,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid?
3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid has a molecular weight of 261.22 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117406580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).