4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid

C12H13FN2O4 — CID 28746423

IUPAC4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCc1ccccc1F
InChIInChI=1S/C12H13FN2O4/c13-9-4-2-1-3-8(9)7-14-12(19)15-10(16)5-6-11(17)18/h1-4H,5-7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyBHSDJJPEYXMDSW-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.02
Rot. Bonds5

About 4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid

4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 28746423) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID28746423
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCc1ccccc1F
InChIInChI=1S/C12H13FN2O4/c13-9-4-2-1-3-8(9)7-14-12(19)15-10(16)5-6-11(17)18/h1-4H,5-7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyBHSDJJPEYXMDSW-UHFFFAOYSA-N
XLogP1.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic 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 4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 28746423) is 4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)NCc1ccccc1F.
What is the InChIKey of 4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is BHSDJJPEYXMDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c13-9-4-2-1-3-8(9)7-14-12(19)15-10(16)5-6-11(17)18/h1-4H,5-7H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid?
4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 268.24 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 28746423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).