[2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate

C10H17NO6S — CID 58226192

IUPAC[2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCNC(=O)OS
InChIInChI=1S/C10H17NO6S/c1-4-10(2,3)8(13)15-5-7(12)16-6-11-9(14)17-18/h18H,4-6H2,1-3H3,(H,11,14)
InChIKeyFHNQTTJFZKKTGX-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.04
Rot. Bonds6

About [2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate

[2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 58226192) has the molecular formula C10H17NO6S and a molecular weight of 279.31 g/mol. Its IUPAC name is [2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate
PubChem CID58226192
Molecular FormulaC10H17NO6S
Molecular Weight279.31 g/mol
Exact Mass279.08
IUPAC Name[2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCNC(=O)OS
InChIInChI=1S/C10H17NO6S/c1-4-10(2,3)8(13)15-5-7(12)16-6-11-9(14)17-18/h18H,4-6H2,1-3H3,(H,11,14)
InChIKeyFHNQTTJFZKKTGX-UHFFFAOYSA-N
XLogP1.04
TPSA90.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate (CID 58226192) is [2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OCNC(=O)OS.
What is the InChIKey of [2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate?
The InChIKey is FHNQTTJFZKKTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6S/c1-4-10(2,3)8(13)15-5-7(12)16-6-11-9(14)17-18/h18H,4-6H2,1-3H3,(H,11,14).
What are the key properties of [2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate?
[2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 279.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58226192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).