3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid

C11H13F2NO4 — CID 117406579

IUPAC3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
SMILESCOc1c(F)cc(F)c(OC)c1C(N)CC(=O)O
InChIInChI=1S/C11H13F2NO4/c1-17-10-5(12)3-6(13)11(18-2)9(10)7(14)4-8(15)16/h3,7H,4,14H2,1-2H3,(H,15,16)
InChIKeyNWDQWLKSLJBOBG-UHFFFAOYSA-N
MW261.22 g/mol
LogP1.46
Rot. Bonds5

About 3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid

3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid (PubChem CID 117406579) has the molecular formula C11H13F2NO4 and a molecular weight of 261.22 g/mol. Its IUPAC name is 3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
PubChem CID117406579
Molecular FormulaC11H13F2NO4
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Name3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
SMILESCOc1c(F)cc(F)c(OC)c1C(N)CC(=O)O
InChIInChI=1S/C11H13F2NO4/c1-17-10-5(12)3-6(13)11(18-2)9(10)7(14)4-8(15)16/h3,7H,4,14H2,1-2H3,(H,15,16)
InChIKeyNWDQWLKSLJBOBG-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-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376
3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid
CID 117418255
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
3-amino-3-(2,3,5-trifluoro-6-hydroxyphenyl)propanoic acid
CID 117341512
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
3-amino-3-(3-fluoro-2-methoxy-5-nitrophenyl)propanoic acid
CID 117398663
3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117464346
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
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-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid (CID 117406579) is 3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid is COc1c(F)cc(F)c(OC)c1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid?
The InChIKey is NWDQWLKSLJBOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4/c1-17-10-5(12)3-6(13)11(18-2)9(10)7(14)4-8(15)16/h3,7H,4,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid?
3-amino-3-(3,5-difluoro-2,6-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-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117406579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).