3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid

C7H12F2N2O3 — CID 165465811

IUPAC3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid
SMILESCC(CC(N)=O)NCC(F)(F)C(=O)O
InChIInChI=1S/C7H12F2N2O3/c1-4(2-5(10)12)11-3-7(8,9)6(13)14/h4,11H,2-3H2,1H3,(H2,10,12)(H,13,14)
InChIKeyBDENEGFRELQFSB-UHFFFAOYSA-N
MW210.18 g/mol
LogP-0.44
Rot. Bonds6

About 3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid

3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid (PubChem CID 165465811) has the molecular formula C7H12F2N2O3 and a molecular weight of 210.18 g/mol. Its IUPAC name is 3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid
PubChem CID165465811
Molecular FormulaC7H12F2N2O3
Molecular Weight210.18 g/mol
Exact Mass210.08
IUPAC Name3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid
SMILESCC(CC(N)=O)NCC(F)(F)C(=O)O
InChIInChI=1S/C7H12F2N2O3/c1-4(2-5(10)12)11-3-7(8,9)6(13)14/h4,11H,2-3H2,1H3,(H2,10,12)(H,13,14)
InChIKeyBDENEGFRELQFSB-UHFFFAOYSA-N
XLogP-0.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,3,3-trifluoropropylamino)butanamide
CID 115677417
3-(ethylamino)butanamide
CID 18792210
3-(2-methylpropylamino)butanamide
CID 90751378
3-(propylamino)butanamide
CID 54855476
CID 178036338
CID 178036338
3-(2-ethylsulfanylethylamino)butanamide
CID 104668703
(E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid
CID 103267449
methyl 2-[[(2R)-4-amino-4-oxobutan-2-yl]amino]acetate
CID 124671422
3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanamide
CID 115676331
3-(2-cyclobutylethylamino)butanamide
CID 115893474
3-(2-sulfamoylethylamino)butanamide
CID 114385219
2,2-difluoro-3-[(3-hydroxy-2-methylpropyl)amino]propanoic acid
CID 165464133

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid (CID 165465811) is 3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid is CC(CC(N)=O)NCC(F)(F)C(=O)O.
What is the InChIKey of 3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid?
The InChIKey is BDENEGFRELQFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O3/c1-4(2-5(10)12)11-3-7(8,9)6(13)14/h4,11H,2-3H2,1H3,(H2,10,12)(H,13,14).
What are the key properties of 3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid?
3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid has a molecular weight of 210.18 g/mol, XLogP of -0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-4-oxobutan-2-yl)amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 165465811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).