2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid

C8H14F2N2O3 — CID 115408104

IUPAC2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)NCC(F)F)C(=O)O
InChIInChI=1S/C8H14F2N2O3/c1-4(2)6(7(13)14)12-8(15)11-3-5(9)10/h4-6H,3H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeyXGTLZINPRWSWHZ-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.66
Rot. Bonds5

About 2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid

2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 115408104) has the molecular formula C8H14F2N2O3 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
PubChem CID115408104
Molecular FormulaC8H14F2N2O3
Molecular Weight224.21 g/mol
Exact Mass224.10
IUPAC Name2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)NCC(F)F)C(=O)O
InChIInChI=1S/C8H14F2N2O3/c1-4(2)6(7(13)14)12-8(15)11-3-5(9)10/h4-6H,3H2,1-2H3,(H,13,14)(H2,11,12,15)
InChIKeyXGTLZINPRWSWHZ-UHFFFAOYSA-N
XLogP0.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-2-(2,2-difluoroethylcarbamoylamino)-3-hydroxybutanoic acid
CID 104966469
(2S)-2-(2,3-dimethylbutylcarbamoylamino)-3-methylbutanoic acid
CID 64598628
(2S)-2-(2,2-difluoroethylcarbamoylamino)propanoic acid
CID 115408123
1-(2,2-difluoroethyl)-3-propan-2-ylurea
CID 87414397
(2R)-3-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 79010445
(2S)-2-(2,2-dicyclopropylethylcarbamoylamino)-3-methylbutanoic acid
CID 79013638
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-methylbutanoic acid
CID 30071784
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-(2-phenylpropylcarbamoylamino)butanoic acid
CID 103994310
3-methyl-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 3947242
(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid (CID 115408104) is 2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid is CC(C)C(NC(=O)NCC(F)F)C(=O)O.
What is the InChIKey of 2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is XGTLZINPRWSWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O3/c1-4(2)6(7(13)14)12-8(15)11-3-5(9)10/h4-6H,3H2,1-2H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid?
2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 224.21 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 115408104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).