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

C8H12F3NO3 — CID 61143129

IUPAC(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-7(2,3)4(5(13)14)12-6(15)8(9,10)11/h4H,1-3H3,(H,12,15)(H,13,14)/t4-/m1/s1
InChIKeyFCTPLAZWXGEGKO-SCSAIBSYSA-N
MW227.18 g/mol
LogP1.16
Rot. Bonds2

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

(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 61143129) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID61143129
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-7(2,3)4(5(13)14)12-6(15)8(9,10)11/h4H,1-3H3,(H,12,15)(H,13,14)/t4-/m1/s1
InChIKeyFCTPLAZWXGEGKO-SCSAIBSYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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

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Related Compounds

(2S)-3-methyl-2-(trifluoroacetamido)butanoic acid
CID 2755241
3-Methyl-2-(trifluoroacetamido)butanoic acid
CID 303591
(2R)-2-acetamido-3,3-dimethylbutanoic acid
CID 11206053
(2S)-2-acetamido-3,3-dimethylbutanoic acid
CID 11469346
2-(Trifluoroacetamido)butanoic acid
CID 22592668
n-(Trifluoroacetyl)leucine
CID 287221
l-Isoleucine, N-trifluoroacetyl-
CID 328217
2-(((Tert-butoxy)carbonyl)amino)-4,4,4-trifluoro-3,3-dimethylbutanoic acid
CID 135290704
N-Propionyl-L-valine
CID 192971
(2S)-4-methyl-2-(trifluoroacetamido)pentanoic acid
CID 14251809
3,3-Dimethyl-2-(2,2,2-trifluoroacetamido)butanoic acid
CID 60770376
(2,2,2-trifluoroacetyl)-L-isoleucine
CID 61137932

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 61143129) is (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is FCTPLAZWXGEGKO-SCSAIBSYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-7(2,3)4(5(13)14)12-6(15)8(9,10)11/h4H,1-3H3,(H,12,15)(H,13,14)/t4-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 61143129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).