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

C8H13F3N2O3 — CID 79010445

IUPAC(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c1-4(2)5(6(14)15)13-7(16)12-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,14,15)(H2,12,13,16)/t5-/m1/s1
InChIKeyRKMTWOFQOQVGFW-RXMQYKEDSA-N
MW242.20 g/mol
LogP0.96
Rot. Bonds4

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

(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (PubChem CID 79010445) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is (2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
PubChem CID79010445
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESCC(C)[C@@H](NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c1-4(2)5(6(14)15)13-7(16)12-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,14,15)(H2,12,13,16)/t5-/m1/s1
InChIKeyRKMTWOFQOQVGFW-RXMQYKEDSA-N
XLogP0.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanamide
CID 104581253
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
(2R)-3-methyl-2-[(2-methyl-2-methylsulfanylpropyl)carbamoylamino]butanoic acid
CID 104864506
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63833892
2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
CID 115408104
3-methyl-2-(2,2,2-trifluoroethylamino)butanoic acid;hydrochloride
CID 138109921
(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid
CID 64598628
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071784
2-methyl-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
CID 62669013
3-methyl-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 24703795
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071787
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (CID 79010445) is (2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is CC(C)[C@@H](NC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The InChIKey is RKMTWOFQOQVGFW-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-4(2)5(6(14)15)13-7(16)12-3-8(9,10)11/h4-5H,3H2,1-2H3,(H,14,15)(H2,12,13,16)/t5-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid has a molecular weight of 242.20 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 79010445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).