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

C14H26O12S2 — CID 50938684

IUPAC3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
SMILESCCOC(=O)OC(C)OC(=O)[C@@H](O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C14H26O12S2/c1-5-23-13(17)26-10(2)25-12(16)11(15)14(3,4)9-24-28(21,22)8-6-7-27(18,19)20/h10-11,15H,5-9H2,1-4H3,(H,18,19,20)/t10?,11-/m1/s1
InChIKeyMEAKUIZUMXYGID-RRKGBCIJSA-N
MW450.48 g/mol
LogP0.06
Rot. Bonds12

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

3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 50938684) has the molecular formula C14H26O12S2 and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
PubChem CID50938684
Molecular FormulaC14H26O12S2
Molecular Weight450.48 g/mol
Exact Mass450.09
IUPAC Name3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
SMILESCCOC(=O)OC(C)OC(=O)[C@@H](O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)O
InChIInChI=1S/C14H26O12S2/c1-5-23-13(17)26-10(2)25-12(16)11(15)14(3,4)9-24-28(21,22)8-6-7-27(18,19)20/h10-11,15H,5-9H2,1-4H3,(H,18,19,20)/t10?,11-/m1/s1
InChIKeyMEAKUIZUMXYGID-RRKGBCIJSA-N
XLogP0.06
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 88862865
3-[(3R)-3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropane-1-sulfonic acid
CID 88862863
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
1-[[2-hydroxy-4-[3-[3-hydroxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
CID 75586354
1-(2-methylpropanoyloxy)propyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423219
2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
CID 88862901
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87366575
1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87365440
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
[(2R)-2-(2,2-dimethylpropanoyloxy)propyl] 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423714
4-[3-(4-amino-3-carboxy-2,2-dimethylbutoxy)sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid
CID 123879019

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid (CID 50938684) is 3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid is CCOC(=O)OC(C)OC(=O)[C@@H](O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)O.
What is the InChIKey of 3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid?
The InChIKey is MEAKUIZUMXYGID-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H26O12S2/c1-5-23-13(17)26-10(2)25-12(16)11(15)14(3,4)9-24-28(21,22)8-6-7-27(18,19)20/h10-11,15H,5-9H2,1-4H3,(H,18,19,20)/t10?,11-/m1/s1.
What are the key properties of 3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid?
3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 450.48 g/mol, XLogP of 0.06, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 50938684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).