2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate

C16H30N2O8S — CID 87601944

IUPAC2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)NC(=O)OCCOC(=O)C(C)C
InChIInChI=1S/C16H30N2O8S/c1-12(2)14(20)24-8-9-25-15(21)18-16(4,5)11-26-27(22,23)10-6-7-17-13(3)19/h12H,6-11H2,1-5H3,(H,17,19)(H,18,21)
InChIKeyXRRAELXOKOBUKR-UHFFFAOYSA-N
MW410.49 g/mol
LogP0.56
Rot. Bonds12

About 2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate

2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate (PubChem CID 87601944) has the molecular formula C16H30N2O8S and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate
PubChem CID87601944
Molecular FormulaC16H30N2O8S
Molecular Weight410.49 g/mol
Exact Mass410.17
IUPAC Name2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)NC(=O)OCCOC(=O)C(C)C
InChIInChI=1S/C16H30N2O8S/c1-12(2)14(20)24-8-9-25-15(21)18-16(4,5)11-26-27(22,23)10-6-7-17-13(3)19/h12H,6-11H2,1-5H3,(H,17,19)(H,18,21)
InChIKeyXRRAELXOKOBUKR-UHFFFAOYSA-N
XLogP0.56
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 50.56
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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate?
The IUPAC name of 2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate (CID 87601944) is 2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)NC(=O)OCCOC(=O)C(C)C.
What is the InChIKey of 2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate?
The InChIKey is XRRAELXOKOBUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O8S/c1-12(2)14(20)24-8-9-25-15(21)18-16(4,5)11-26-27(22,23)10-6-7-17-13(3)19/h12H,6-11H2,1-5H3,(H,17,19)(H,18,21).
What are the key properties of 2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate?
2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate has a molecular weight of 410.49 g/mol, XLogP of 0.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 87601944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).