2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid

C14H20FNO2S — CID 68508848

IUPAC2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C14H20FNO2S/c1-10(2)16(12-6-4-11(15)5-7-12)13(14(17)18)8-9-19-3/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)
InChIKeyOQJBCDYFSCPCDQ-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.25
Rot. Bonds7

About 2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid

2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid (PubChem CID 68508848) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid
PubChem CID68508848
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Name2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(C(=O)O)N(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C14H20FNO2S/c1-10(2)16(12-6-4-11(15)5-7-12)13(14(17)18)8-9-19-3/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)
InChIKeyOQJBCDYFSCPCDQ-UHFFFAOYSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluoro-N-propan-2-ylanilino)-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-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid (CID 68508848) is 2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid is CSCCC(C(=O)O)N(c1ccc(F)cc1)C(C)C.
What is the InChIKey of 2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid?
The InChIKey is OQJBCDYFSCPCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-10(2)16(12-6-4-11(15)5-7-12)13(14(17)18)8-9-19-3/h4-7,10,13H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid?
2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid has a molecular weight of 285.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-N-propan-2-ylanilino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 68508848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).