2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid

C11H21NO7S — CID 123977621

IUPAC2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OC(O)(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO7S/c1-8(13)12-6-5-7-20(17,18)19-11(16,9(14)15)10(2,3)4/h16H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyJBPKRERPDYKEFF-UHFFFAOYSA-N
MW311.36 g/mol
LogP-0.32
Rot. Bonds7

About 2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid

2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid (PubChem CID 123977621) has the molecular formula C11H21NO7S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
PubChem CID123977621
Molecular FormulaC11H21NO7S
Molecular Weight311.36 g/mol
Exact Mass311.10
IUPAC Name2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid
SMILESCC(=O)NCCCS(=O)(=O)OC(O)(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H21NO7S/c1-8(13)12-6-5-7-20(17,18)19-11(16,9(14)15)10(2,3)4/h16H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyJBPKRERPDYKEFF-UHFFFAOYSA-N
XLogP-0.32
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 87366424
3-(3-acetamidopropylsulfonyloxy)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87627901
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3,5-trimethylhexanoic acid
CID 87365972
(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
CID 25216533
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-(2-ethoxycarbonyloxyethyl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 87423023
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-(2-methylpropoxycarbonyloxymethyl)butanoic acid
CID 87423917
(2R)-4-(3-acetamidopropylsulfonyloxy)-5-acetyloxy-2-hydroxy-3,3-dimethylpentanoic acid
CID 87423149
calcium 3-acetamidopropane-1-sulfonate
CID 21123437
[2-methyl-2-(2-oxo-1,3-dioxolan-4-yl)propyl] 3-acetamidopropane-1-sulfonate
CID 74816790
N-(3-acetamidopropyl)acetamide
CID 5147555
[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate
CID 25216664
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid (CID 123977621) is 2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid is CC(=O)NCCCS(=O)(=O)OC(O)(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid?
The InChIKey is JBPKRERPDYKEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO7S/c1-8(13)12-6-5-7-20(17,18)19-11(16,9(14)15)10(2,3)4/h16H,5-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid?
2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid has a molecular weight of 311.36 g/mol, XLogP of -0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 123977621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).