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

C21H27NO4S — CID 45268716

IUPAC3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid
SMILESCCCCc1ccc(CN(c2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27NO4S/c1-3-4-6-17-9-11-19(12-10-17)16-22(27(2,25)26)20-8-5-7-18(15-20)13-14-21(23)24/h5,7-12,15H,3-4,6,13-14,16H2,1-2H3,(H,23,24)
InChIKeyFDWQOVZKUZZVBT-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.01
Rot. Bonds10

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

3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid (PubChem CID 45268716) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid
PubChem CID45268716
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid
SMILESCCCCc1ccc(CN(c2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27NO4S/c1-3-4-6-17-9-11-19(12-10-17)16-22(27(2,25)26)20-8-5-7-18(15-20)13-14-21(23)24/h5,7-12,15H,3-4,6,13-14,16H2,1-2H3,(H,23,24)
InChIKeyFDWQOVZKUZZVBT-UHFFFAOYSA-N
XLogP4.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid (CID 45268716) is 3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid is CCCCc1ccc(CN(c2cccc(CCC(=O)O)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid?
The InChIKey is FDWQOVZKUZZVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-3-4-6-17-9-11-19(12-10-17)16-22(27(2,25)26)20-8-5-7-18(15-20)13-14-21(23)24/h5,7-12,15H,3-4,6,13-14,16H2,1-2H3,(H,23,24).
What are the key properties of 3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid?
3-[3-[(4-butylphenyl)methyl-methylsulfonylamino]phenyl]propanoic acid has a molecular weight of 389.52 g/mol, XLogP of 4.01, 10 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]phenyl]propanoic acid is sourced from PubChem (CID 45268716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).