3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid

C11H22O9S2 — CID 88862865

IUPAC3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
SMILESCCOC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C11H22O9S2/c1-4-19-10(13)9(12)11(2,3)8-20-22(17,18)7-5-6-21(14,15)16/h9,12H,4-8H2,1-3H3,(H,14,15,16)/t9-/m0/s1
InChIKeyMQTFPLNHNMCFFM-VIFPVBQESA-N
MW362.42 g/mol
LogP-0.44
Rot. Bonds10

About 3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid

3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 88862865) has the molecular formula C11H22O9S2 and a molecular weight of 362.42 g/mol. Its IUPAC name is 3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
PubChem CID88862865
Molecular FormulaC11H22O9S2
Molecular Weight362.42 g/mol
Exact Mass362.07
IUPAC Name3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
SMILESCCOC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C11H22O9S2/c1-4-19-10(13)9(12)11(2,3)8-20-22(17,18)7-5-6-21(14,15)16/h9,12H,4-8H2,1-3H3,(H,14,15,16)/t9-/m0/s1
InChIKeyMQTFPLNHNMCFFM-VIFPVBQESA-N
XLogP-0.44
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 50938684
3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid
CID 88862863
4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid
CID 123879019
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
4-ethoxysulfonylbutane-1-sulfonic acid
CID 123377726
2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423807
4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
CID 86629034
sodium;(2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoic acid;ethyl (2R)-3,3-dimethyl-4-(3-methylsulfonylpropylsulfonyloxy)-2-phenylmethoxybutanoate;ethyl (2R)-2-hydroxy-3,3-dimethyl-4-(3-sulfinatopropylsulfonyloxy)butanoate;hydroxide
CID 158523261
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225926

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid (CID 88862865) is 3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid is CCOC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)O.
What is the InChIKey of 3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid?
The InChIKey is MQTFPLNHNMCFFM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22O9S2/c1-4-19-10(13)9(12)11(2,3)8-20-22(17,18)7-5-6-21(14,15)16/h9,12H,4-8H2,1-3H3,(H,14,15,16)/t9-/m0/s1.
What are the key properties of 3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid?
3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 362.42 g/mol, XLogP of -0.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 88862865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).