3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid

C12H16FNO5 — CID 117435376

IUPAC3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(F)c(OC)c(C(N)CC(=O)O)c1OC
InChIInChI=1S/C12H16FNO5/c1-17-8-4-6(13)11(18-2)10(12(8)19-3)7(14)5-9(15)16/h4,7H,5,14H2,1-3H3,(H,15,16)
InChIKeyWOOCJOKJJFCGFO-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.33
Rot. Bonds6

About 3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid

3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid (PubChem CID 117435376) has the molecular formula C12H16FNO5 and a molecular weight of 273.26 g/mol. Its IUPAC name is 3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
PubChem CID117435376
Molecular FormulaC12H16FNO5
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(F)c(OC)c(C(N)CC(=O)O)c1OC
InChIInChI=1S/C12H16FNO5/c1-17-8-4-6(13)11(18-2)10(12(8)19-3)7(14)5-9(15)16/h4,7H,5,14H2,1-3H3,(H,15,16)
InChIKeyWOOCJOKJJFCGFO-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid
CID 117418255
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid
CID 117406580
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid
CID 84706227
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid (CID 117435376) is 3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid is COc1cc(F)c(OC)c(C(N)CC(=O)O)c1OC.
What is the InChIKey of 3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid?
The InChIKey is WOOCJOKJJFCGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5/c1-17-8-4-6(13)11(18-2)10(12(8)19-3)7(14)5-9(15)16/h4,7H,5,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid?
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid has a molecular weight of 273.26 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117435376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).