4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

C17H31NO9S — CID 87423807

IUPAC4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)OCCCCOC(C)=O
InChIInChI=1S/C17H31NO9S/c1-13(19)18-8-7-11-28(23,24)27-12-17(3,4)15(21)16(22)26-10-6-5-9-25-14(2)20/h15,21H,5-12H2,1-4H3,(H,18,19)/t15-/m0/s1
InChIKeyANLTZQGRLRSZLL-HNNXBMFYSA-N
MW425.50 g/mol
LogP0.13
Rot. Bonds14

About 4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (PubChem CID 87423807) has the molecular formula C17H31NO9S and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Name4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
PubChem CID87423807
Molecular FormulaC17H31NO9S
Molecular Weight425.50 g/mol
Exact Mass425.17
IUPAC Name4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)OCCCCOC(C)=O
InChIInChI=1S/C17H31NO9S/c1-13(19)18-8-7-11-28(23,24)27-12-17(3,4)15(21)16(22)26-10-6-5-9-25-14(2)20/h15,21H,5-12H2,1-4H3,(H,18,19)/t15-/m0/s1
InChIKeyANLTZQGRLRSZLL-HNNXBMFYSA-N
XLogP0.13
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-methoxycarbonyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423562
2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
CID 86629034
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225926
2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225547
[(2R)-2-(2,2-dimethylpropanoyloxy)propyl] 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423714
1-(2-methylpropanoyloxy)propyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423219
[(1R)-1-phenylethyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87366575
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87365440
(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
CID 25216533

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of 4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (CID 87423807) is 4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for 4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for 4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)[C@@H](O)C(=O)OCCCCOC(C)=O.
What is the InChIKey of 4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is ANLTZQGRLRSZLL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31NO9S/c1-13(19)18-8-7-11-28(23,24)27-12-17(3,4)15(21)16(22)26-10-6-5-9-25-14(2)20/h15,21H,5-12H2,1-4H3,(H,18,19)/t15-/m0/s1.
What are the key properties of 4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate has a molecular weight of 425.50 g/mol, XLogP of 0.13, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybutyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 87423807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).