2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C8H13F3N2O3 — CID 79788943

IUPAC2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC(NC(C)(C(=O)O)C(F)(F)F)C(N)=O
InChIInChI=1S/C8H13F3N2O3/c1-3-4(5(12)14)13-7(2,6(15)16)8(9,10)11/h4,13H,3H2,1-2H3,(H2,12,14)(H,15,16)
InChIKeyUULGFWRDGJJSEH-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.25
Rot. Bonds5

About 2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79788943) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79788943
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC(NC(C)(C(=O)O)C(F)(F)F)C(N)=O
InChIInChI=1S/C8H13F3N2O3/c1-3-4(5(12)14)13-7(2,6(15)16)8(9,10)11/h4,13H,3H2,1-2H3,(H2,12,14)(H,15,16)
InChIKeyUULGFWRDGJJSEH-UHFFFAOYSA-N
XLogP0.25
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1-amino-1-oxobutan-2-yl)amino]butanamide
CID 174420695
2-[(2-amino-3-methylpentanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 113251121
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798571
2-[(4-amino-2-methylbutanoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 80544124
2-formamidobutanamide
CID 55291106
(2R)-2-aminobutanamide;2,2,2-trifluoroacetic acid
CID 134211723
3-[(1-amino-1-oxobutan-2-yl)amino]-2,2-dimethylpropanamide
CID 106276342
2-(butylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791166
2-[2-(aminomethyl)pentanoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798389
3-(tert-butylamino)pentan-2-one
CID 123205051
2-(pentan-3-ylamino)butanamide
CID 62899455
3,3,3-trifluoro-2-[(2-hydroxy-2-methylbutyl)amino]-2-methylpropanoic acid
CID 114495055

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79788943) is 2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCC(NC(C)(C(=O)O)C(F)(F)F)C(N)=O.
What is the InChIKey of 2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is UULGFWRDGJJSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-3-4(5(12)14)13-7(2,6(15)16)8(9,10)11/h4,13H,3H2,1-2H3,(H2,12,14)(H,15,16).
What are the key properties of 2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 242.20 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-oxobutan-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79788943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).