4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid

C11H15NO3S — CID 82778470

IUPAC4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid
SMILESCc1ccc(SCC(O)CC(=O)O)c(N)c1
InChIInChI=1S/C11H15NO3S/c1-7-2-3-10(9(12)4-7)16-6-8(13)5-11(14)15/h2-4,8,13H,5-6,12H2,1H3,(H,14,15)
InChIKeyLAKNZZWIXHLIEO-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.50
Rot. Bonds5

About 4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid

4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid (PubChem CID 82778470) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid
PubChem CID82778470
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid
SMILESCc1ccc(SCC(O)CC(=O)O)c(N)c1
InChIInChI=1S/C11H15NO3S/c1-7-2-3-10(9(12)4-7)16-6-8(13)5-11(14)15/h2-4,8,13H,5-6,12H2,1H3,(H,14,15)
InChIKeyLAKNZZWIXHLIEO-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid
CID 82777479
3-(2-amino-4-methylphenyl)sulfanylbutanoic acid
CID 14264292
2-(2-amino-4-methylphenyl)sulfanylacetohydrazide
CID 63582750
2-(2-amino-4-methylphenyl)sulfanyl-N-propan-2-ylacetamide
CID 43302733
2-(2-amino-4-methylphenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 43302612
2-[4-[(2-amino-4-methylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345153
5-[(2-amino-4-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 55183806
3-[(2-amino-4-methylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 61319252
2-(2-amino-4-methylphenyl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43302362
3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
CID 117034735
2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline
CID 43302796
3-(2-amino-4-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 61319859

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid?
The IUPAC name of 4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid (CID 82778470) is 4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid?
The canonical SMILES for 4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid is Cc1ccc(SCC(O)CC(=O)O)c(N)c1.
What is the InChIKey of 4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid?
The InChIKey is LAKNZZWIXHLIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7-2-3-10(9(12)4-7)16-6-8(13)5-11(14)15/h2-4,8,13H,5-6,12H2,1H3,(H,14,15).
What are the key properties of 4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid?
4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methylphenyl)sulfanyl-3-hydroxybutanoic acid is sourced from PubChem (CID 82778470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).