2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid

C11H12F3NO4 — CID 170879632

IUPAC2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
SMILESCOc1ccc(CC(N)C(=O)O)c(OC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO4/c1-18-7-3-2-6(4-8(15)10(16)17)9(5-7)19-11(12,13)14/h2-3,5,8H,4,15H2,1H3,(H,16,17)
InChIKeyXKKJMVDOOCVTFX-UHFFFAOYSA-N
MW279.21 g/mol
LogP1.55
Rot. Bonds5

About 2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid

2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 170879632) has the molecular formula C11H12F3NO4 and a molecular weight of 279.21 g/mol. Its IUPAC name is 2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID170879632
Molecular FormulaC11H12F3NO4
Molecular Weight279.21 g/mol
Exact Mass279.07
IUPAC Name2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
SMILESCOc1ccc(CC(N)C(=O)O)c(OC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO4/c1-18-7-3-2-6(4-8(15)10(16)17)9(5-7)19-11(12,13)14/h2-3,5,8H,4,15H2,1H3,(H,16,17)
InChIKeyXKKJMVDOOCVTFX-UHFFFAOYSA-N
XLogP1.55
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 170893691
(2S)-2-amino-3-[2-bromo-4-(trifluoromethoxy)phenyl]propanoic acid
CID 165357050
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
(2S)-2-amino-3-[2-fluoro-4-(trifluoromethoxy)phenyl]propanoic acid
CID 97109406
2-amino-3-[5-fluoro-2-(trifluoromethoxy)phenyl]propanoic acid
CID 146676073
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
CID 170882373
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetic acid
CID 170999024
(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid
CID 27282138
1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride
CID 170889486

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid (CID 170879632) is 2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid is COc1ccc(CC(N)C(=O)O)c(OC(F)(F)F)c1.
What is the InChIKey of 2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is XKKJMVDOOCVTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4/c1-18-7-3-2-6(4-8(15)10(16)17)9(5-7)19-11(12,13)14/h2-3,5,8H,4,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid?
2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 279.21 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 170879632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).