4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C8H12F3NO3 — CID 62043301

IUPAC4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-7(2,4-3-5(13)14)12-6(15)8(9,10)11/h3-4H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyJTEWGUPKGKHKSM-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.31
Rot. Bonds4

About 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 62043301) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID62043301
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-7(2,4-3-5(13)14)12-6(15)8(9,10)11/h3-4H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyJTEWGUPKGKHKSM-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

4-[(2-amino-2-methylbutanoyl)amino]-4-methylpentanoic acid
CID 79811550
4-methyl-4-[[2-(methylsulfamoyl)acetyl]amino]pentanoic acid
CID 119357249
N-(1-amino-2-methylpropan-2-yl)-2,2,2-trifluoroacetamide
CID 63193771
4-methyl-4-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 62049861
4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 102113261
4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoic acid
CID 10880301
4-[3-(ethylamino)propanoylamino]-4-methylpentanoic acid
CID 62836158
4-methyl-4-(propylcarbamoylamino)pentanoic acid
CID 62043521
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 107482030
2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid chloride
CID 86602100
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963
4-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63832295

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 62043301) is 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is JTEWGUPKGKHKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-7(2,4-3-5(13)14)12-6(15)8(9,10)11/h3-4H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
4-methyl-4-[(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 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 62043301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).