3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid

C11H15NO3S — CID 103232546

IUPAC3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid
SMILESCSc1ccc(NCC(O)CC(=O)O)cc1
InChIInChI=1S/C11H15NO3S/c1-16-10-4-2-8(3-5-10)12-7-9(13)6-11(14)15/h2-5,9,12-13H,6-7H2,1H3,(H,14,15)
InChIKeyLFRVXDXUJVJBCA-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.66
Rot. Bonds6

About 3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid

3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid (PubChem CID 103232546) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid
PubChem CID103232546
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid
SMILESCSc1ccc(NCC(O)CC(=O)O)cc1
InChIInChI=1S/C11H15NO3S/c1-16-10-4-2-8(3-5-10)12-7-9(13)6-11(14)15/h2-5,9,12-13H,6-7H2,1H3,(H,14,15)
InChIKeyLFRVXDXUJVJBCA-UHFFFAOYSA-N
XLogP1.66
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate
CID 115123225
3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid
CID 115123036
(2S)-1-(4-methylsulfanylanilino)propan-2-ol
CID 93345415
1-methoxy-3-(4-methylsulfanylanilino)propan-2-ol
CID 63931302
3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
CID 115250206
1-(2-methoxyethoxy)-3-(4-methylsulfanylanilino)propan-2-ol
CID 106989080
1-(2-ethoxyethoxy)-3-(4-methylsulfanylanilino)propan-2-ol
CID 60897868
methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate
CID 64565618
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589
2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
CID 104643663
1-(2-chlorophenyl)-2-(4-methylsulfanylanilino)ethanol
CID 60896350
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid?
The IUPAC name of 3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid (CID 103232546) is 3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid is CSc1ccc(NCC(O)CC(=O)O)cc1.
What is the InChIKey of 3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid?
The InChIKey is LFRVXDXUJVJBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-16-10-4-2-8(3-5-10)12-7-9(13)6-11(14)15/h2-5,9,12-13H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid?
3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid is sourced from PubChem (CID 103232546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).