2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid

C11H15NO3S — CID 104643663

IUPAC2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
SMILESCSc1ccc(NCC(C)(O)C(=O)O)cc1
InChIInChI=1S/C11H15NO3S/c1-11(15,10(13)14)7-12-8-3-5-9(16-2)6-4-8/h3-6,12,15H,7H2,1-2H3,(H,13,14)
InChIKeyGTWHCIKRJVLTCY-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.66
Rot. Bonds5

About 2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid

2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid (PubChem CID 104643663) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
PubChem CID104643663
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
SMILESCSc1ccc(NCC(C)(O)C(=O)O)cc1
InChIInChI=1S/C11H15NO3S/c1-11(15,10(13)14)7-12-8-3-5-9(16-2)6-4-8/h3-6,12,15H,7H2,1-2H3,(H,13,14)
InChIKeyGTWHCIKRJVLTCY-UHFFFAOYSA-N
XLogP1.66
TPSA69.56 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 ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,2-dimethyl-3-(4-methylsulfanylanilino)propanoate
CID 79629025
3-[4-(dimethylamino)anilino]-2-hydroxy-2-methylpropanoic acid
CID 104643991
3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
CID 115250206
2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
CID 104643867
3-(4-chloro-3-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104644162
2-hydroxy-2-methyl-3-(4-morpholin-4-ylanilino)propanoic acid
CID 104644459
3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid
CID 103232546
3-(4-bromo-3-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643683
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid
CID 54137671
2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
CID 62822129
N'-(4-methylsulfanylphenyl)methanediamine
CID 115225438

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid (CID 104643663) is 2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid is CSc1ccc(NCC(C)(O)C(=O)O)cc1.
What is the InChIKey of 2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid?
The InChIKey is GTWHCIKRJVLTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-11(15,10(13)14)7-12-8-3-5-9(16-2)6-4-8/h3-6,12,15H,7H2,1-2H3,(H,13,14).
What are the key properties of 2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid?
2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid is sourced from PubChem (CID 104643663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).