3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid

C11H12F2N2O3 — CID 61194064

IUPAC3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C11H12F2N2O3/c1-6(5-9(16)17)14-11(18)15-10-7(12)3-2-4-8(10)13/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyJKTWUFHEMOSQFW-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.95
Rot. Bonds4

About 3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid

3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid (PubChem CID 61194064) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid
PubChem CID61194064
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C11H12F2N2O3/c1-6(5-9(16)17)14-11(18)15-10-7(12)3-2-4-8(10)13/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyJKTWUFHEMOSQFW-UHFFFAOYSA-N
XLogP1.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[(2,6-difluorophenyl)carbamoylamino]butanoic 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

(2R)-2-[(2,6-difluorophenyl)carbamoylamino]propanoic acid
CID 54991149
2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61195936
3-[(5-chloro-2-fluorophenyl)carbamoylamino]butanoic acid
CID 61199394
(3R)-3-[(2-bromo-6-fluorobenzoyl)amino]butanoic acid
CID 167751934
3-fluoro-2-(4-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 81498760
3-[(2-fluoro-5-methylphenyl)carbamoylamino]butanoic acid
CID 61194813
2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919
2-[(2,6-difluorophenyl)carbamoylamino]hexanoic acid
CID 61194249
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
3-[(2,3-dichlorophenyl)carbamoylamino]butanoic acid
CID 61200387
3-[(2-bromo-6-fluorophenyl)carbamoylamino]-2-methylbutanoic acid
CID 107601941
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid (CID 61194064) is 3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)Nc1c(F)cccc1F.
What is the InChIKey of 3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid?
The InChIKey is JKTWUFHEMOSQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-6(5-9(16)17)14-11(18)15-10-7(12)3-2-4-8(10)13/h2-4,6H,5H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid?
3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid has a molecular weight of 258.22 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61194064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).