4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid

C11H15NO5S — CID 117435620

IUPAC4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid
SMILESCS(=O)(=O)c1ccc(C(N)CCC(=O)O)c(O)c1
InChIInChI=1S/C11H15NO5S/c1-18(16,17)7-2-3-8(10(13)6-7)9(12)4-5-11(14)15/h2-3,6,9,13H,4-5,12H2,1H3,(H,14,15)
InChIKeyDFUOGBKLHCIUDK-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.66
Rot. Bonds5

About 4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid

4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid (PubChem CID 117435620) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid
PubChem CID117435620
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid
SMILESCS(=O)(=O)c1ccc(C(N)CCC(=O)O)c(O)c1
InChIInChI=1S/C11H15NO5S/c1-18(16,17)7-2-3-8(10(13)6-7)9(12)4-5-11(14)15/h2-3,6,9,13H,4-5,12H2,1H3,(H,14,15)
InChIKeyDFUOGBKLHCIUDK-UHFFFAOYSA-N
XLogP0.66
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(2-methoxy-4-methylsulfonylphenyl)butanoic acid
CID 117463611
4-amino-5-(2-hydroxy-5-methylsulfonylanilino)-5-oxopentanoic acid
CID 81423030
3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117457799
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
CID 84691030
4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312
4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid
CID 117355517
4-amino-4-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 117385778
4-amino-5-(3-methylsulfonylanilino)-5-oxopentanoic acid
CID 64888717
4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid
CID 117471187
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117488968

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid (CID 117435620) is 4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid is CS(=O)(=O)c1ccc(C(N)CCC(=O)O)c(O)c1.
What is the InChIKey of 4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid?
The InChIKey is DFUOGBKLHCIUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-18(16,17)7-2-3-8(10(13)6-7)9(12)4-5-11(14)15/h2-3,6,9,13H,4-5,12H2,1H3,(H,14,15).
What are the key properties of 4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid?
4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 117435620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).