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

C11H19NO6S — CID 58226155

IUPAC[2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCCNC(=O)OS
InChIInChI=1S/C11H19NO6S/c1-4-11(2,3)9(14)17-7-8(13)16-6-5-12-10(15)18-19/h19H,4-7H2,1-3H3,(H,12,15)
InChIKeyYIXINZHSRWMSAK-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.08
Rot. Bonds7

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

[2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 58226155) has the molecular formula C11H19NO6S and a molecular weight of 293.34 g/mol. Its IUPAC name is [2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate
PubChem CID58226155
Molecular FormulaC11H19NO6S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name[2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCCNC(=O)OS
InChIInChI=1S/C11H19NO6S/c1-4-11(2,3)9(14)17-7-8(13)16-6-5-12-10(15)18-19/h19H,4-7H2,1-3H3,(H,12,15)
InChIKeyYIXINZHSRWMSAK-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
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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Related Compounds

2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
[2-oxo-2-[(tritiooxycarbonylamino)methoxy]ethyl] 2,2-dimethylbutanoate
CID 58226144
[3-oxo-3-[2-(tritiooxycarbonylamino)ethoxy]propyl] 2,2-dimethylbutanoate
CID 58226179
2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
sodium [2-(2,2-dimethylbutanoyloxy)ethylamino]-oxomethanesulfonate
CID 21020860
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547
1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate
CID 140943165
[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 129085463
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
CID 58836329

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate (CID 58226155) is [2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OCCNC(=O)OS.
What is the InChIKey of [2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate?
The InChIKey is YIXINZHSRWMSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S/c1-4-11(2,3)9(14)17-7-8(13)16-6-5-12-10(15)18-19/h19H,4-7H2,1-3H3,(H,12,15).
What are the key properties of [2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate?
[2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 293.34 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(sulfanyloxycarbonylamino)ethoxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58226155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).