3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid

C13H19NO4S — CID 107272629

IUPAC3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid
SMILESCC(C)(C)S(=O)(=O)Nc1ccccc1CCC(=O)O
InChIInChI=1S/C13H19NO4S/c1-13(2,3)19(17,18)14-11-7-5-4-6-10(11)8-9-12(15)16/h4-7,14H,8-9H2,1-3H3,(H,15,16)
InChIKeyACZKSUAOLOOKNG-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.24
Rot. Bonds5

About 3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid

3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid (PubChem CID 107272629) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid
PubChem CID107272629
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid
SMILESCC(C)(C)S(=O)(=O)Nc1ccccc1CCC(=O)O
InChIInChI=1S/C13H19NO4S/c1-13(2,3)19(17,18)14-11-7-5-4-6-10(11)8-9-12(15)16/h4-7,14H,8-9H2,1-3H3,(H,15,16)
InChIKeyACZKSUAOLOOKNG-UHFFFAOYSA-N
XLogP2.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid
CID 107272611
3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 107273592
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid
CID 107273611
N,N-dimethyl-2-[2-(trifluoromethylsulfonylamino)phenyl]acetamide
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3-[2-[[methyl(2-methylpropyl)carbamoyl]amino]phenyl]propanoic acid
CID 107273983
3-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]phenyl]propanoic acid
CID 107273577
N-[2-(2-hydroxyethyl)phenyl]methanesulfonamide
CID 117306913
3-[2-(butoxycarbonylamino)phenyl]propanoic acid
CID 70037125
3-[[2-(diethylaminomethyl)phenyl]sulfamoyl]propanoic acid
CID 43715678
3-[2-(3-cyclopentylpropanoylamino)phenyl]propanoic acid
CID 107272399
2-[2-(tert-butylamino)phenyl]acetic acid
CID 22714206

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid (CID 107272629) is 3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid is CC(C)(C)S(=O)(=O)Nc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid?
The InChIKey is ACZKSUAOLOOKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2,3)19(17,18)14-11-7-5-4-6-10(11)8-9-12(15)16/h4-7,14H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid?
3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid has a molecular weight of 285.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid is sourced from PubChem (CID 107272629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).