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

C8H12F3NO3 — CID 141456004

IUPAC(2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-4(2)5(6(13)14)12(3)7(15)8(9,10)11/h4-5H,1-3H3,(H,13,14)/t5-/m0/s1
InChIKeyMMXFMPCVLVBQKH-YFKPBYRVSA-N
MW227.18 g/mol
LogP1.12
Rot. Bonds3

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

(2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 141456004) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is (2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID141456004
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name(2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-4(2)5(6(13)14)12(3)7(15)8(9,10)11/h4-5H,1-3H3,(H,13,14)/t5-/m0/s1
InChIKeyMMXFMPCVLVBQKH-YFKPBYRVSA-N
XLogP1.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
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
(S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoic acid
CID 61143129
3,3-Dimethyl-2-(2,2,2-trifluoroacetamido)butanoic acid
CID 60770376
N-trifluoroacetyl-2-propyl sarcosine
CID 129691908
3-Methyl-2-(N-methylacetamido)butanoic acid
CID 15640236
N-Acetyl-N-methyl-L-valine
CID 45122376
N-Acetyl-4,4,4-trifluoro-DL-valine (Ac-DL-Val(4,4,4-triF)-OH)
CID 11367858
(2S,3R)-2-(Acetylamino)-3-methyl-4,4,4-trifluorobutanoic acid
CID 11390230
(2S,3S)-2-(Acetylamino)-3-methyl-4,4,4-trifluorobutanoic acid
CID 23236611
(2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid
CID 54143768
(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3,3-dimethylbutanoic acid
CID 54348715

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 141456004) is (2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is MMXFMPCVLVBQKH-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-4(2)5(6(13)14)12(3)7(15)8(9,10)11/h4-5H,1-3H3,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid?
(2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 141456004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).