(3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid

C6H12O5S — CID 174455132

IUPAC(3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid
SMILESC[C@](CO)(CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C6H12O5S/c1-6(4-7,3-5(8)9)12(2,10)11/h7H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1
InChIKeyZGUNZYUVBYNRII-ZCFIWIBFSA-N
MW196.22 g/mol
LogP-0.74
Rot. Bonds4

About (3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid

(3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid (PubChem CID 174455132) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is (3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid
PubChem CID174455132
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name(3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid
SMILESC[C@](CO)(CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C6H12O5S/c1-6(4-7,3-5(8)9)12(2,10)11/h7H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1
InChIKeyZGUNZYUVBYNRII-ZCFIWIBFSA-N
XLogP-0.74
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dihydroxy-3,4,4-trimethylpentanoic acid
CID 19778708
3,3-bis(hydroxymethyl)pentanedioic acid
CID 19985419
3,3-dimethylbutanoic acid;yttrium
CID 59798482
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3-hydroxy-4-(methanesulfonamido)-3-methylbutanoic acid
CID 66003148
3-(aminomethyl)-4-hydroxy-3-methylbutanoic acid;hydrochloride
CID 75476847
3,3-bis(hydroxymethyl)pentanoic acid
CID 123622659
3-ethyl-3-(hydroxymethyl)pentanoic acid
CID 18509345
3,3-dichlorobutanoic acid
CID 56997062
(1-carboxy-2-methylpropan-2-yl)azanium
CID 59614741
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
CID 174276018
CID 174276018

Frequently Asked Questions

What is the IUPAC name of (3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid?
The IUPAC name of (3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid (CID 174455132) is (3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid.
What is the SMILES notation for (3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid?
The canonical SMILES for (3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid is C[C@](CO)(CC(=O)O)S(C)(=O)=O.
What is the InChIKey of (3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid?
The InChIKey is ZGUNZYUVBYNRII-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H12O5S/c1-6(4-7,3-5(8)9)12(2,10)11/h7H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1.
What are the key properties of (3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid?
(3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid has a molecular weight of 196.22 g/mol, XLogP of -0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-hydroxy-3-methyl-3-methylsulfonylbutanoic acid is sourced from PubChem (CID 174455132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).