2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid

C11H12F3NO3 — CID 117411854

IUPAC2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1c(CC(N)C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-18-9-6(5-8(15)10(16)17)3-2-4-7(9)11(12,13)14/h2-4,8H,5,15H2,1H3,(H,16,17)
InChIKeyITKVAVVJHXDWNF-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.67
Rot. Bonds4

About 2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid

2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117411854) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117411854
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCOc1c(CC(N)C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-18-9-6(5-8(15)10(16)17)3-2-4-7(9)11(12,13)14/h2-4,8H,5,15H2,1H3,(H,16,17)
InChIKeyITKVAVVJHXDWNF-UHFFFAOYSA-N
XLogP1.67
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(3-hydroxy-2-methoxyphenyl)propanoic acid
CID 117301143
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-2-ol
CID 117339947
(2S)-2-amino-3-[3-methyl-2-(trifluoromethyl)phenyl]propanoic acid
CID 139968570
3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid
CID 170879571
2-amino-3-[3-methoxy-2-(2-methoxyethoxy)phenyl]propanoic acid
CID 54846591
2-amino-3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117479208
2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 146451545
(2S)-2-amino-3-[5-methyl-2-(trifluoromethyl)phenyl]propanoic acid
CID 93478155
methyl 2-amino-3-(3-fluoro-2-methoxyphenyl)propanoate
CID 167713395
2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid
CID 117451563
2-amino-3-[2-(2-fluoro-2-methylpropyl)phenyl]propanoic acid
CID 117350993

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid (CID 117411854) is 2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid is COc1c(CC(N)C(=O)O)cccc1C(F)(F)F.
What is the InChIKey of 2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is ITKVAVVJHXDWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-18-9-6(5-8(15)10(16)17)3-2-4-7(9)11(12,13)14/h2-4,8H,5,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid?
2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 263.21 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117411854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).