2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate

C18H34N2O8S — CID 87635586

IUPAC2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)CCNC(=O)OCCOC(=O)C(C)C
InChIInChI=1S/C18H34N2O8S/c1-14(2)16(22)26-10-11-27-17(23)20-9-7-18(4,5)13-28-29(24,25)12-6-8-19-15(3)21/h14H,6-13H2,1-5H3,(H,19,21)(H,20,23)
InChIKeyFPNWIEMIDZKJMV-UHFFFAOYSA-N
MW438.54 g/mol
LogP1.20
Rot. Bonds14

About 2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate

2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 87635586) has the molecular formula C18H34N2O8S and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
PubChem CID87635586
Molecular FormulaC18H34N2O8S
Molecular Weight438.54 g/mol
Exact Mass438.20
IUPAC Name2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)CCNC(=O)OCCOC(=O)C(C)C
InChIInChI=1S/C18H34N2O8S/c1-14(2)16(22)26-10-11-27-17(23)20-9-7-18(4,5)13-28-29(24,25)12-6-8-19-15(3)21/h14H,6-13H2,1-5H3,(H,19,21)(H,20,23)
InChIKeyFPNWIEMIDZKJMV-UHFFFAOYSA-N
XLogP1.20
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-(2-methylpropanoyloxy)ethyl 4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 74407749
(4-amino-2,2-dimethylbutyl) 3-acetamidopropane-1-sulfonate;hydrochloride
CID 25216533
[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl] 2-aminoacetate
CID 25216664
2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225926
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
1-(2-methylpropanoyloxy)propyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423219
(2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 87366424
2-(dimethylamino)ethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate;hydrochloride
CID 86629034
bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate
CID 88862891
methoxycarbonyloxymethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423442
2-cyclohexyloxycarbonyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 25225547

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate (CID 87635586) is 2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)CCNC(=O)OCCOC(=O)C(C)C.
What is the InChIKey of 2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate?
The InChIKey is FPNWIEMIDZKJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O8S/c1-14(2)16(22)26-10-11-27-17(23)20-9-7-18(4,5)13-28-29(24,25)12-6-8-19-15(3)21/h14H,6-13H2,1-5H3,(H,19,21)(H,20,23).
What are the key properties of 2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate?
2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 438.54 g/mol, XLogP of 1.20, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 87635586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).