3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid

C20H25NO4S — CID 4921235

IUPAC3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C20H25NO4S/c1-20(2,3)17-11-9-16(10-12-17)18(13-19(22)23)21-26(24,25)14-15-7-5-4-6-8-15/h4-12,18,21H,13-14H2,1-3H3,(H,22,23)
InChIKeyUKXMBPYSLYIHHU-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.62
Rot. Bonds7

About 3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid

3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid (PubChem CID 4921235) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid
PubChem CID4921235
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C20H25NO4S/c1-20(2,3)17-11-9-16(10-12-17)18(13-19(22)23)21-26(24,25)14-15-7-5-4-6-8-15/h4-12,18,21H,13-14H2,1-3H3,(H,22,23)
InChIKeyUKXMBPYSLYIHHU-UHFFFAOYSA-N
XLogP3.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid?
The IUPAC name of 3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid (CID 4921235) is 3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid.
What is the SMILES notation for 3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid?
The canonical SMILES for 3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid is CC(C)(C)c1ccc(C(CC(=O)O)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid?
The InChIKey is UKXMBPYSLYIHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-20(2,3)17-11-9-16(10-12-17)18(13-19(22)23)21-26(24,25)14-15-7-5-4-6-8-15/h4-12,18,21H,13-14H2,1-3H3,(H,22,23).
What are the key properties of 3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid?
3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid has a molecular weight of 375.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfonylamino)-3-(4-tert-butylphenyl)propanoic acid is sourced from PubChem (CID 4921235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).