3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid

C9H15F3N2O3 — CID 43468425

IUPAC3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid
SMILESCC(C)C(NCC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-5(2)7(8(16)17)13-3-6(15)14-4-9(10,11)12/h5,7,13H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySTGFFABPJWVBPY-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.36
Rot. Bonds6

About 3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid

3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid (PubChem CID 43468425) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid
PubChem CID43468425
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid
SMILESCC(C)C(NCC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-5(2)7(8(16)17)13-3-6(15)14-4-9(10,11)12/h5,7,13H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySTGFFABPJWVBPY-UHFFFAOYSA-N
XLogP0.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Ala-Val
CID 96799
Val-Ala
CID 6992638
N-Acetyl-L-valine
CID 66789
L-Valyl-L-valine
CID 107475
Glycyl-L-valine
CID 2724807
N-acetyl-D-valine
CID 76475
AV zwitterion
CID 6992383
Glycylvaline
CID 97417
Val-Gly
CID 6993111
N-Acetylvaline
CID 227752
Glycyl-alanyl-valine
CID 129439
Gly-D-Val
CID 6994697

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid (CID 43468425) is 3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid is CC(C)C(NCC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid?
The InChIKey is STGFFABPJWVBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-5(2)7(8(16)17)13-3-6(15)14-4-9(10,11)12/h5,7,13H,3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid?
3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid has a molecular weight of 256.22 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]butanoic acid is sourced from PubChem (CID 43468425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).