4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C11H18F3NO4 — CID 135290704

IUPAC4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)C(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-9(2,3)19-8(18)15-6(7(16)17)10(4,5)11(12,13)14/h6H,1-5H3,(H,15,18)(H,16,17)
InChIKeyTYQRGOIPUSJXNX-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.55
Rot. Bonds3

About 4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 135290704) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID135290704
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)C(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-9(2,3)19-8(18)15-6(7(16)17)10(4,5)11(12,13)14/h6H,1-5H3,(H,15,18)(H,16,17)
InChIKeyTYQRGOIPUSJXNX-UHFFFAOYSA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

N-(Methoxycarbonyl)-L-tert-leucine
CID 11263950
Boc-L-Valine
CID 83693
Boc-DL-valine
CID 270655
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605
(S)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoic acid
CID 2734668
2-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 333522
(S)-2-((tert)-Butoxycarbonyl)amino)butanoic acid
CID 2755934
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
CID 7005057
(2R)-2-(((tert-butoxy)carbonyl)amino)-4,4,4-trifluorobutanoic acid
CID 11043389
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-3-methylbutanoic acid
CID 11075314
2-(((Tert-butoxy)carbonyl)amino)-4,4,4-trifluorobutanoic acid
CID 12098057
(S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoic acid
CID 61143129

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 135290704) is 4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is TYQRGOIPUSJXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-9(2,3)19-8(18)15-6(7(16)17)10(4,5)11(12,13)14/h6H,1-5H3,(H,15,18)(H,16,17).
What are the key properties of 4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 285.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 135290704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).