[3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate

C12H21NO6S — CID 58226074

IUPAC[3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(=O)OCCNC(=O)OS
InChIInChI=1S/C12H21NO6S/c1-4-12(2,3)10(15)18-7-5-9(14)17-8-6-13-11(16)19-20/h20H,4-8H2,1-3H3,(H,13,16)
InChIKeyXOCQHGXAIQSGOC-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.47
Rot. Bonds8

About [3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate

[3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate (PubChem CID 58226074) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is [3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate
PubChem CID58226074
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name[3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(=O)OCCNC(=O)OS
InChIInChI=1S/C12H21NO6S/c1-4-12(2,3)10(15)18-7-5-9(14)17-8-6-13-11(16)19-20/h20H,4-8H2,1-3H3,(H,13,16)
InChIKeyXOCQHGXAIQSGOC-UHFFFAOYSA-N
XLogP1.47
TPSA90.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate (CID 58226074) is [3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCC(=O)OCCNC(=O)OS.
What is the InChIKey of [3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate?
The InChIKey is XOCQHGXAIQSGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-4-12(2,3)10(15)18-7-5-9(14)17-8-6-13-11(16)19-20/h20H,4-8H2,1-3H3,(H,13,16).
What are the key properties of [3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate?
[3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate has a molecular weight of 307.37 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58226074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).