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

C12H16FNO3 — CID 84800908

IUPAC3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(C(N)CC(=O)O)cc(C)c1F
InChIInChI=1S/C12H16FNO3/c1-6-4-8(9(14)5-10(15)16)7(2)12(17-3)11(6)13/h4,9H,5,14H2,1-3H3,(H,15,16)
InChIKeyYVZMRLMYIDVXTD-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.93
Rot. Bonds4

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

3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid (PubChem CID 84800908) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid
PubChem CID84800908
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid
SMILESCOc1c(C)c(C(N)CC(=O)O)cc(C)c1F
InChIInChI=1S/C12H16FNO3/c1-6-4-8(9(14)5-10(15)16)7(2)12(17-3)11(6)13/h4,9H,5,14H2,1-3H3,(H,15,16)
InChIKeyYVZMRLMYIDVXTD-UHFFFAOYSA-N
XLogP1.93
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117350564
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
3-amino-3-(2,4-difluoro-3,5-dimethoxyphenyl)propanoic acid
CID 117406580
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
3-amino-3-(5-bromo-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117494617
4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
CID 117391009
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
CID 117350570

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid (CID 84800908) is 3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid is COc1c(C)c(C(N)CC(=O)O)cc(C)c1F.
What is the InChIKey of 3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid?
The InChIKey is YVZMRLMYIDVXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-6-4-8(9(14)5-10(15)16)7(2)12(17-3)11(6)13/h4,9H,5,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid?
3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-fluoro-3-methoxy-2,5-dimethylphenyl)propanoic acid is sourced from PubChem (CID 84800908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).