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

C11H19NO6S — CID 58226083

IUPAC[3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(=O)OCNC(=O)OS
InChIInChI=1S/C11H19NO6S/c1-4-11(2,3)9(14)16-6-5-8(13)17-7-12-10(15)18-19/h19H,4-7H2,1-3H3,(H,12,15)
InChIKeyGQWLRNWTKKGFOY-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.43
Rot. Bonds7

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

[3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate (PubChem CID 58226083) has the molecular formula C11H19NO6S and a molecular weight of 293.34 g/mol. Its IUPAC name is [3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate
PubChem CID58226083
Molecular FormulaC11H19NO6S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name[3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCC(=O)OCNC(=O)OS
InChIInChI=1S/C11H19NO6S/c1-4-11(2,3)9(14)16-6-5-8(13)17-7-12-10(15)18-19/h19H,4-7H2,1-3H3,(H,12,15)
InChIKeyGQWLRNWTKKGFOY-UHFFFAOYSA-N
XLogP1.43
TPSA90.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.43
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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Related Compounds

(Methoxycarbonylamino)methyl 2,2-dimethylbutanoate
CID 18723727
2,2-Bis(methylcarbamoyloxymethyl)butyl propanoate
CID 58165691
(Sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate
CID 58226066
[3-Oxo-3-[2-(sulfanyloxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate
CID 58226074
[2-Oxo-2-[(sulfanyloxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate
CID 58226192
[3-Oxo-3-[(tritiooxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate
CID 58226223
[3-(Methoxymethylamino)-3-oxopropyl] 2,2-dimethylbutanoate
CID 58364174
[3-Oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89743178
2,2-Bis(methylcarbamoyloxymethyl)butanoic acid
CID 89946548
2-(Ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate
CID 90961695
1-O-(formylcarbamoyl) 1-O-methyl 1-O-propyl 2-oxopropane-1,1,1-tricarboxylate
CID 141092374
methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate
CID 142807767

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate (CID 58226083) is [3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCC(=O)OCNC(=O)OS.
What is the InChIKey of [3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate?
The InChIKey is GQWLRNWTKKGFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S/c1-4-11(2,3)9(14)16-6-5-8(13)17-7-12-10(15)18-19/h19H,4-7H2,1-3H3,(H,12,15).
What are the key properties of [3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate?
[3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate has a molecular weight of 293.34 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-[(sulfanyloxycarbonylamino)methoxy]propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58226083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).