5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid

C13H16FN3O4 — CID 61202309

IUPAC5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
SMILESCC(C)NC(=O)CNC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H16FN3O4/c1-7(2)16-11(18)6-15-13(21)17-10-4-3-8(14)5-9(10)12(19)20/h3-5,7H,6H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeyIGOPUOQIEPLELZ-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.17
Rot. Bonds5

About 5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid

5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid (PubChem CID 61202309) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is 5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
PubChem CID61202309
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Name5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
SMILESCC(C)NC(=O)CNC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H16FN3O4/c1-7(2)16-11(18)6-15-13(21)17-10-4-3-8(14)5-9(10)12(19)20/h3-5,7H,6H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeyIGOPUOQIEPLELZ-UHFFFAOYSA-N
XLogP1.17
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic 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

5-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61203622
5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185797
5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid
CID 104763722
5-fluoro-2-[(1-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 63831445
5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
CID 62198977
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-fluorobenzoic acid
CID 82937403
5-fluoro-2-(4-methylpentanoylamino)benzoic acid
CID 28544126
5-fluoro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957731
5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283385
2-(dicyclopropylmethylcarbamoylamino)-5-fluorobenzoic acid
CID 61481026
2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
CID 112547816
5-fluoro-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198695

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid?
The IUPAC name of 5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid (CID 61202309) is 5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid is CC(C)NC(=O)CNC(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid?
The InChIKey is IGOPUOQIEPLELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-7(2)16-11(18)6-15-13(21)17-10-4-3-8(14)5-9(10)12(19)20/h3-5,7H,6H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21).
What are the key properties of 5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid?
5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid has a molecular weight of 297.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 61202309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).