(2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C8H12F3NO3 — CID 156735711

IUPAC(2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(C)[C@](C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-4(2)7(3,6(14)15)12-5(13)8(9,10)11/h4H,1-3H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyROXQYHFGEMTFJG-ZETCQYMHSA-N
MW227.18 g/mol
LogP1.16
Rot. Bonds3

About (2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

(2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 156735711) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is (2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID156735711
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name(2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(C)[C@](C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-4(2)7(3,6(14)15)12-5(13)8(9,10)11/h4H,1-3H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyROXQYHFGEMTFJG-ZETCQYMHSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic 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)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 156735711) is (2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CC(C)[C@](C)(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is ROXQYHFGEMTFJG-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-4(2)7(3,6(14)15)12-5(13)8(9,10)11/h4H,1-3H3,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 156735711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).