3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid

C12H14ClFN2O3 — CID 107368755

IUPAC3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H14ClFN2O3/c1-12(2,6-10(17)18)16-11(19)15-9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyCNDFJKWCOVDHGT-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.85
Rot. Bonds4

About 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid

3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 107368755) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID107368755
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Name3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H14ClFN2O3/c1-12(2,6-10(17)18)16-11(19)15-9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyCNDFJKWCOVDHGT-UHFFFAOYSA-N
XLogP2.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic 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

3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576482
3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83077990
3-methyl-3-[(3,4,5-trifluorophenyl)carbamoylamino]butanoic acid
CID 64700904
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107368616
2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107368764
3-[(4-chloro-3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64700872
3-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701850
2-[(3-chloro-5-fluorophenyl)carbamoylamino]acetic acid
CID 107368671
3-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107614461
3-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64699656
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107368711
1-(3,5-difluorophenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754526

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 107368755) is 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is CNDFJKWCOVDHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-12(2,6-10(17)18)16-11(19)15-9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 288.71 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 107368755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).