2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid

C8H10F5NO3 — CID 21072497

IUPAC2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F5NO3/c1-4(6(16)17)5(15)14-3-2-7(9,10)8(11,12)13/h4H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyIJQUDXXQPAHYJE-UHFFFAOYSA-N
MW263.16 g/mol
LogP1.41
Rot. Bonds5

About 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid

2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid (PubChem CID 21072497) has the molecular formula C8H10F5NO3 and a molecular weight of 263.16 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
PubChem CID21072497
Molecular FormulaC8H10F5NO3
Molecular Weight263.16 g/mol
Exact Mass263.06
IUPAC Name2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NCCC(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F5NO3/c1-4(6(16)17)5(15)14-3-2-7(9,10)8(11,12)13/h4H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyIJQUDXXQPAHYJE-UHFFFAOYSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,3,4,4,5,5,5-heptafluoropentyl)-2-methylbutanamide
CID 21049854
2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid
CID 106295621
3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114898904
2-hydroxy-2-methyl-N'-(3,3,4,4,4-pentafluorobutyl)propanediamide
CID 143546222
3-[(2-hydroxy-2-methylpentyl)amino]-2-methyl-3-oxopropanoic acid
CID 106295623
ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate
CID 87121782
2-methyl-3-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-3-oxopropanoic acid
CID 114898951
2-bromo-N-(3,3,3-trifluoropropyl)propanamide
CID 107905222
3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898712
ethyl N-(3,3,4,4,7,7,8,8,8-nonafluorooctyl)carbamate;2-methylprop-2-enoic acid
CID 87121781
3-[3-(2-hydroxyethoxy)propylamino]-2-methyl-3-oxopropanoic acid
CID 106307494
3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid
CID 114898360

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid (CID 21072497) is 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid is CC(C(=O)O)C(=O)NCCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
The InChIKey is IJQUDXXQPAHYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F5NO3/c1-4(6(16)17)5(15)14-3-2-7(9,10)8(11,12)13/h4H,2-3H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid?
2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid has a molecular weight of 263.16 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(3,3,4,4,4-pentafluorobutylamino)propanoic acid is sourced from PubChem (CID 21072497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).