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

C7H10F3NO3 — CID 2755241

IUPAC(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO3/c1-3(2)4(5(12)13)11-6(14)7(8,9)10/h3-4H,1-2H3,(H,11,14)(H,12,13)/t4-/m0/s1
InChIKeyXZNJCFYYNFONPC-BYPYZUCNSA-N
MW213.15 g/mol
LogP0.77
Rot. Bonds3

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

(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 2755241) has the molecular formula C7H10F3NO3 and a molecular weight of 213.15 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID2755241
Molecular FormulaC7H10F3NO3
Molecular Weight213.15 g/mol
Exact Mass213.06
IUPAC Name(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO3/c1-3(2)4(5(12)13)11-6(14)7(8,9)10/h3-4H,1-2H3,(H,11,14)(H,12,13)/t4-/m0/s1
InChIKeyXZNJCFYYNFONPC-BYPYZUCNSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 2755241) is (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is XZNJCFYYNFONPC-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H10F3NO3/c1-3(2)4(5(12)13)11-6(14)7(8,9)10/h3-4H,1-2H3,(H,11,14)(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 213.15 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 2755241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).