3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid

C12H17NO5S — CID 66001569

IUPAC3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1cccc(S(=O)(=O)NCC(C)(O)CC(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-9-4-3-5-10(6-9)19(17,18)13-8-12(2,16)7-11(14)15/h3-6,13,16H,7-8H2,1-2H3,(H,14,15)
InChIKeyJDBZYYPNDJGSOI-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.50
Rot. Bonds6

About 3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid

3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 66001569) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid
PubChem CID66001569
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1cccc(S(=O)(=O)NCC(C)(O)CC(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-9-4-3-5-10(6-9)19(17,18)13-8-12(2,16)7-11(14)15/h3-6,13,16H,7-8H2,1-2H3,(H,14,15)
InChIKeyJDBZYYPNDJGSOI-UHFFFAOYSA-N
XLogP0.50
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
CID 103835403
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3-methylbenzenesulfonamide
CID 103835067
4-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003945
3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 66002746
3-methyl-N-(2-oxopropyl)benzenesulfonamide
CID 64994475
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methylbenzenesulfonamide
CID 71788797
N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-3-methylbenzenesulfonamide
CID 95379479
N-(5-amino-2,2-dimethylpentyl)-3-methylbenzenesulfonamide
CID 106141735
2-[2-[(3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456829
4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001767
N-[2-(aminomethyl)-2-ethylbutyl]-3-methylbenzenesulfonamide
CID 106251096
methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 66170749

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid (CID 66001569) is 3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid is Cc1cccc(S(=O)(=O)NCC(C)(O)CC(=O)O)c1.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is JDBZYYPNDJGSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-9-4-3-5-10(6-9)19(17,18)13-8-12(2,16)7-11(14)15/h3-6,13,16H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid?
3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 66001569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).