(2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid

C8H12F3NO4 — CID 79010642

IUPAC(2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO4/c1-4(2)5(6(13)14)12-7(15)16-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/t5-/m1/s1
InChIKeyOUNNJHRACCIFBN-RXMQYKEDSA-N
MW243.18 g/mol
LogP1.38
Rot. Bonds4

About (2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid

(2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid (PubChem CID 79010642) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is (2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
PubChem CID79010642
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name(2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)OCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO4/c1-4(2)5(6(13)14)12-7(15)16-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/t5-/m1/s1
InChIKeyOUNNJHRACCIFBN-RXMQYKEDSA-N
XLogP1.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-((methoxycarbonyl)amino)-3-methylbutanoic acid
CID 10942966
Boc-L-Valine
CID 83693
Boc-DL-valine
CID 270655
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-methylbutanoic acid
CID 637605
(2S)-3-methyl-2-(trifluoroacetamido)butanoic acid
CID 2755241
3-Methyl-2-(trifluoroacetamido)butanoic acid
CID 303591
(2R)-2-(((tert-butoxy)carbonyl)amino)-4,4,4-trifluorobutanoic acid
CID 11043389
2-(((Tert-butoxy)carbonyl)amino)-4,4,4-trifluorobutanoic acid
CID 12098057
2-((Methoxycarbonyl)amino)-3-methylbutanoic acid
CID 13821101
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluorobutanoic acid
CID 11230624
N-Carbethoxy-L-valine
CID 13221302
(2S)-3-methyl-2-(((propan-2-yloxy)carbonyl)amino)butanoic acid
CID 11063514

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid (CID 79010642) is (2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid is CC(C)[C@@H](NC(=O)OCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The InChIKey is OUNNJHRACCIFBN-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-4(2)5(6(13)14)12-7(15)16-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)/t5-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
(2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid has a molecular weight of 243.18 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 79010642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).