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

C10H16F3NO4 — CID 11231050

IUPAC4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C(NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-5(10(11,12)13)6(7(15)16)14-8(17)18-9(2,3)4/h5-6H,1-4H3,(H,14,17)(H,15,16)
InChIKeyURADCGNNXPUQAP-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.16
Rot. Bonds3

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

4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 11231050) has the molecular formula C10H16F3NO4 and a molecular weight of 271.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID11231050
Molecular FormulaC10H16F3NO4
Molecular Weight271.24 g/mol
Exact Mass271.10
IUPAC Name4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C(NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-5(10(11,12)13)6(7(15)16)14-8(17)18-9(2,3)4/h5-6H,1-4H3,(H,14,17)(H,15,16)
InChIKeyURADCGNNXPUQAP-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

L-Leucine, N-((1,1-dimethylethoxy)carbonyl)-
CID 83170
Boc-L-Valine
CID 83693
tert-Butoxycarbonyl-L-isoleucine
CID 2724762
2-((Tert-butoxycarbonyl)amino)-4-methylpentanoic acid
CID 268473
Boc-DL-valine
CID 270655
2-((Tert-butoxycarbonyl)amino)-3-methylpentanoic acid
CID 433623
tert-Butoxycarbonyl-D-leucine
CID 637604
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605
(S)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoic acid
CID 2734668
N-Boc-L-Leucine Hydrate
CID 12373896
Boc-DL-leu-OH H2O
CID 16682082
2-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 333522

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 11231050) is 4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C(NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is URADCGNNXPUQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-5(10(11,12)13)6(7(15)16)14-8(17)18-9(2,3)4/h5-6H,1-4H3,(H,14,17)(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4,4,4-trifluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 271.24 g/mol, XLogP of 2.16, 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-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 11231050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).