1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

C18H33NO9S — CID 87423283

IUPAC1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCCCCC(=O)OC(C)OC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCCNC(C)=O
InChIInChI=1S/C18H33NO9S/c1-6-7-9-15(21)27-14(3)28-17(23)16(22)18(4,5)12-26-29(24,25)11-8-10-19-13(2)20/h14,16,22H,6-12H2,1-5H3,(H,19,20)/t14?,16-/m0/s1
InChIKeySHLQMVZHBVUYOV-WMCAAGNKSA-N
MW439.53 g/mol
LogP0.87
Rot. Bonds14

About 1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate

1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (PubChem CID 87423283) has the molecular formula C18H33NO9S and a molecular weight of 439.53 g/mol. Its IUPAC name is 1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Name1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
PubChem CID87423283
Molecular FormulaC18H33NO9S
Molecular Weight439.53 g/mol
Exact Mass439.19
IUPAC Name1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
SMILESCCCCC(=O)OC(C)OC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCCNC(C)=O
InChIInChI=1S/C18H33NO9S/c1-6-7-9-15(21)27-14(3)28-17(23)16(22)18(4,5)12-26-29(24,25)11-8-10-19-13(2)20/h14,16,22H,6-12H2,1-5H3,(H,19,20)/t14?,16-/m0/s1
InChIKeySHLQMVZHBVUYOV-WMCAAGNKSA-N
XLogP0.87
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[pentanoyloxy(phenyl)methyl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423248
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
1-phenylethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87365440
[(2R)-2-(2,2-dimethylpropanoyloxy)propyl] 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423714
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
3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 50938684
2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225926
[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl] (2R)-4-(3-acetamidopropylsulfonyloxy)-2-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutanoate
CID 90794526
2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225547

Frequently Asked Questions

What is the IUPAC name of 1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of 1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate (CID 87423283) is 1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for 1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for 1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is CCCCC(=O)OC(C)OC(=O)[C@H](O)C(C)(C)COS(=O)(=O)CCCNC(C)=O.
What is the InChIKey of 1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is SHLQMVZHBVUYOV-WMCAAGNKSA-N. The full InChI is InChI=1S/C18H33NO9S/c1-6-7-9-15(21)27-14(3)28-17(23)16(22)18(4,5)12-26-29(24,25)11-8-10-19-13(2)20/h14,16,22H,6-12H2,1-5H3,(H,19,20)/t14?,16-/m0/s1.
What are the key properties of 1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate?
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate has a molecular weight of 439.53 g/mol, XLogP of 0.87, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 87423283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).