2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H14ClFN2O3S — CID 4311205

IUPAC2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClFN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyHETIVEINKLURSJ-UHFFFAOYSA-N
MW320.77 g/mol
LogP2.81
Rot. Bonds6

About 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 4311205) has the molecular formula C12H14ClFN2O3S and a molecular weight of 320.77 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID4311205
Molecular FormulaC12H14ClFN2O3S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClFN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyHETIVEINKLURSJ-UHFFFAOYSA-N
XLogP2.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic 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 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 4311205) is 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is HETIVEINKLURSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 320.77 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4311205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).