2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid

C7H8F5NO3 — CID 21072494

IUPAC2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5NO3/c1-3(5(15)16)4(14)13-2-6(8,9)7(10,11)12/h3H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyHJOUACBFYRVMSM-UHFFFAOYSA-N
MW249.13 g/mol
LogP1.02
Rot. Bonds4

About 2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid

2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid (PubChem CID 21072494) has the molecular formula C7H8F5NO3 and a molecular weight of 249.13 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
PubChem CID21072494
Molecular FormulaC7H8F5NO3
Molecular Weight249.13 g/mol
Exact Mass249.04
IUPAC Name2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H8F5NO3/c1-3(5(15)16)4(14)13-2-6(8,9)7(10,11)12/h3H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyHJOUACBFYRVMSM-UHFFFAOYSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 51.02
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-(2,2,3,3,3-pentafluoropropylamino)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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid (CID 21072494) is 2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid is CC(C(=O)O)C(=O)NCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
The InChIKey is HJOUACBFYRVMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5NO3/c1-3(5(15)16)4(14)13-2-6(8,9)7(10,11)12/h3H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
2-methyl-3-oxo-3-(2,2,3,3,3-pentafluoropropylamino)propanoic acid has a molecular weight of 249.13 g/mol, XLogP of 1.02, 4 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-(2,2,3,3,3-pentafluoropropylamino)propanoic acid is sourced from PubChem (CID 21072494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).