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

C11H13ClFNO4 — CID 117445111

IUPAC3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1c(C(N)CC(=O)O)cc(Cl)c(F)c1OC
InChIInChI=1S/C11H13ClFNO4/c1-17-10-5(7(14)4-8(15)16)3-6(12)9(13)11(10)18-2/h3,7H,4,14H2,1-2H3,(H,15,16)
InChIKeyALKSIRNYZKXLLW-UHFFFAOYSA-N
MW277.68 g/mol
LogP1.97
Rot. Bonds5

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

3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid (PubChem CID 117445111) has the molecular formula C11H13ClFNO4 and a molecular weight of 277.68 g/mol. Its IUPAC name is 3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
PubChem CID117445111
Molecular FormulaC11H13ClFNO4
Molecular Weight277.68 g/mol
Exact Mass277.05
IUPAC Name3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1c(C(N)CC(=O)O)cc(Cl)c(F)c1OC
InChIInChI=1S/C11H13ClFNO4/c1-17-10-5(7(14)4-8(15)16)3-6(12)9(13)11(10)18-2/h3,7H,4,14H2,1-2H3,(H,15,16)
InChIKeyALKSIRNYZKXLLW-UHFFFAOYSA-N
XLogP1.97
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid
CID 117418255
3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid
CID 117406580
3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84800908
3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494617
3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117464426
3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid
CID 84706227
3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117432170
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid (CID 117445111) is 3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid is COc1c(C(N)CC(=O)O)cc(Cl)c(F)c1OC.
What is the InChIKey of 3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid?
The InChIKey is ALKSIRNYZKXLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4/c1-17-10-5(7(14)4-8(15)16)3-6(12)9(13)11(10)18-2/h3,7H,4,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid?
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid has a molecular weight of 277.68 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117445111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).