2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C8H12F3NO3 — CID 60999628

IUPAC2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCCCC(C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-3-4-7(2,6(14)15)12-5(13)8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyVLXDWTXDTLOGBV-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.31
Rot. Bonds4

About 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 60999628) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID60999628
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCCCC(C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-3-4-7(2,6(14)15)12-5(13)8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyVLXDWTXDTLOGBV-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Trifluoroacetylaminocyclopentanecarboxylic acid
CID 303574
N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-2-methylalanine
CID 71405380
n-(Trifluoroacetyl)leucine
CID 287221
2-Cyclopropyl-2-acetamidopropanoic acid
CID 11137571
(2S)-4-methyl-2-(trifluoroacetamido)pentanoic acid
CID 14251809
N-trifluoroacetyl-isovaline
CID 129724088
2-Acetamido-5,5,5-trifluoro-4-methylpentanoic acid
CID 14132856
(2S)-4-methyl-2-(3,3,3-trifluoropropanamido)pentanoic acid
CID 30049302
2-Ethyl-2-((2,2,2-trifluoroacetyl)amino)butanoic acid
CID 79807087
2-Acetylamino-5-amino-2-difluoromethylpentanoic acid
CID 19966338
3-Fluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 20067302
2-Acetamido-2,4,4-trifluoro-3-methylbutanoic acid
CID 20154604

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 60999628) is 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is CCCC(C)(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is VLXDWTXDTLOGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-4-7(2,6(14)15)12-5(13)8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 60999628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).