4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid

C11H15NO3S — CID 117355517

IUPAC4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid
SMILESCSc1c(O)cccc1C(N)CCC(=O)O
InChIInChI=1S/C11H15NO3S/c1-16-11-7(3-2-4-9(11)13)8(12)5-6-10(14)15/h2-4,8,13H,5-6,12H2,1H3,(H,14,15)
InChIKeyWUAZGMUARUNPSI-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.98
Rot. Bonds5

About 4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid

4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid (PubChem CID 117355517) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid
PubChem CID117355517
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid
SMILESCSc1c(O)cccc1C(N)CCC(=O)O
InChIInChI=1S/C11H15NO3S/c1-16-11-7(3-2-4-9(11)13)8(12)5-6-10(14)15/h2-4,8,13H,5-6,12H2,1H3,(H,14,15)
InChIKeyWUAZGMUARUNPSI-UHFFFAOYSA-N
XLogP1.98
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid
CID 117459732
4-amino-4-(2-aminophenyl)butanoic acid
CID 55297082
4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117407125
4-amino-4-(2-bromo-3-chlorophenyl)butanoic acid
CID 117472463
(4R)-4-amino-4-(2-fluoro-3-pyridinyl)butanoic acid
CID 55265569
4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
CID 117350552
4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid
CID 117435620
methyl 2-hydroxy-2-(3-hydroxy-2-methylsulfanylphenyl)acetate
CID 117328833
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
CID 84691030
4-amino-4-(3-bromo-2-fluoro-4-hydroxyphenyl)butanoic acid
CID 117471402
8-[(1R)-1-amino-3-carboxypropyl]naphthalene-1-carboxylic acid
CID 165347390
4-amino-4-(2-fluoro-5-hydroxy-4-methylphenyl)butanoic acid
CID 84791312

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid (CID 117355517) is 4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid is CSc1c(O)cccc1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid?
The InChIKey is WUAZGMUARUNPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-16-11-7(3-2-4-9(11)13)8(12)5-6-10(14)15/h2-4,8,13H,5-6,12H2,1H3,(H,14,15).
What are the key properties of 4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid?
4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-hydroxy-2-methylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 117355517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).