(2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid

C9H8F3NO3 — CID 71349657

IUPAC(2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid
SMILESN[C@@H](Cc1c(F)cc(O)c(F)c1F)C(=O)O
InChIInChI=1S/C9H8F3NO3/c10-4-2-6(14)8(12)7(11)3(4)1-5(13)9(15)16/h2,5,14H,1,13H2,(H,15,16)/t5-/m0/s1
InChIKeyLVKGBSFEYFVENX-YFKPBYRVSA-N
MW235.16 g/mol
LogP0.76
Rot. Bonds3

About (2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid

(2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid (PubChem CID 71349657) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid
PubChem CID71349657
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name(2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid
SMILESN[C@@H](Cc1c(F)cc(O)c(F)c1F)C(=O)O
InChIInChI=1S/C9H8F3NO3/c10-4-2-6(14)8(12)7(11)3(4)1-5(13)9(15)16/h2,5,14H,1,13H2,(H,15,16)/t5-/m0/s1
InChIKeyLVKGBSFEYFVENX-YFKPBYRVSA-N
XLogP0.76
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid (CID 71349657) is (2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid is N[C@@H](Cc1c(F)cc(O)c(F)c1F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid?
The InChIKey is LVKGBSFEYFVENX-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-4-2-6(14)8(12)7(11)3(4)1-5(13)9(15)16/h2,5,14H,1,13H2,(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid?
(2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid has a molecular weight of 235.16 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,3,6-trifluoro-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 71349657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).