3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid

C22H29NO4S — CID 45271237

IUPAC3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid
SMILESCCCCc1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29NO4S/c1-3-4-6-18-9-11-20(12-10-18)16-23(28(2,26)27)17-21-8-5-7-19(15-21)13-14-22(24)25/h5,7-12,15H,3-4,6,13-14,16-17H2,1-2H3,(H,24,25)
InChIKeyWMJQFJNBLGORJF-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.01
Rot. Bonds11

About 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid

3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid (PubChem CID 45271237) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid
PubChem CID45271237
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Name3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid
SMILESCCCCc1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H29NO4S/c1-3-4-6-18-9-11-20(12-10-18)16-23(28(2,26)27)17-21-8-5-7-19(15-21)13-14-22(24)25/h5,7-12,15H,3-4,6,13-14,16-17H2,1-2H3,(H,24,25)
InChIKeyWMJQFJNBLGORJF-UHFFFAOYSA-N
XLogP4.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic 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 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid (CID 45271237) is 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid is CCCCc1ccc(CN(Cc2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid?
The InChIKey is WMJQFJNBLGORJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-3-4-6-18-9-11-20(12-10-18)16-23(28(2,26)27)17-21-8-5-7-19(15-21)13-14-22(24)25/h5,7-12,15H,3-4,6,13-14,16-17H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid?
3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid has a molecular weight of 403.54 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 45271237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).