4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid

C11H12FN3O4 — CID 107795962

IUPAC4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid
SMILESCC(NC(=O)Nc1ccc(C(=O)O)c(F)c1)C(N)=O
InChIInChI=1S/C11H12FN3O4/c1-5(9(13)16)14-11(19)15-6-2-3-7(10(17)18)8(12)4-6/h2-5H,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyXDGLQANNNRRDIN-UHFFFAOYSA-N
MW269.23 g/mol
LogP0.52
Rot. Bonds4

About 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid

4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid (PubChem CID 107795962) has the molecular formula C11H12FN3O4 and a molecular weight of 269.23 g/mol. Its IUPAC name is 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid
PubChem CID107795962
Molecular FormulaC11H12FN3O4
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid
SMILESCC(NC(=O)Nc1ccc(C(=O)O)c(F)c1)C(N)=O
InChIInChI=1S/C11H12FN3O4/c1-5(9(13)16)14-11(19)15-6-2-3-7(10(17)18)8(12)4-6/h2-5H,1H3,(H2,13,16)(H,17,18)(H2,14,15,19)
InChIKeyXDGLQANNNRRDIN-UHFFFAOYSA-N
XLogP0.52
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-methoxybenzoic acid
CID 107209399
2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid
CID 107796239
4-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-2-fluorobenzamide
CID 102561077
4-(2-aminoethylcarbamoylamino)-2-fluorobenzoic acid
CID 107796038
2-[(4-aminophenyl)carbamoylamino]propanamide
CID 43545745
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid
CID 61202417
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
CID 115296804
2-fluoro-4-(1-methoxypentan-2-ylcarbamoylamino)benzoic acid
CID 107796311
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid
CID 103869120
2-fluoro-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 114002321
5-[[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-2-fluorobenzamide
CID 94959792

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid (CID 107795962) is 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid is CC(NC(=O)Nc1ccc(C(=O)O)c(F)c1)C(N)=O.
What is the InChIKey of 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid?
The InChIKey is XDGLQANNNRRDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O4/c1-5(9(13)16)14-11(19)15-6-2-3-7(10(17)18)8(12)4-6/h2-5H,1H3,(H2,13,16)(H,17,18)(H2,14,15,19).
What are the key properties of 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid?
4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid has a molecular weight of 269.23 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 107795962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).