2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid

C11H21NO7S — CID 58836329

IUPAC2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C11H21NO7S/c1-4-11(2,3)9(13)18-6-7-19-10(14)12-5-8-20(15,16)17/h4-8H2,1-3H3,(H,12,14)(H,15,16,17)
InChIKeyINSOBNATUSZKAJ-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.58
Rot. Bonds8

About 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid

2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid (PubChem CID 58836329) has the molecular formula C11H21NO7S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
PubChem CID58836329
Molecular FormulaC11H21NO7S
Molecular Weight311.36 g/mol
Exact Mass311.10
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C11H21NO7S/c1-4-11(2,3)9(13)18-6-7-19-10(14)12-5-8-20(15,16)17/h4-8H2,1-3H3,(H,12,14)(H,15,16,17)
InChIKeyINSOBNATUSZKAJ-UHFFFAOYSA-N
XLogP0.58
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
CID 91582166
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547
3-(3,3-dimethylbutoxycarbonylamino)propane-1-sulfonic acid
CID 162505436
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
2-methylsulfonylethyl 2,2-dimethylbutanoate
CID 118346136
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
CID 165179141
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate
CID 58836326
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid (CID 58836329) is 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid is CCC(C)(C)C(=O)OCCOC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid?
The InChIKey is INSOBNATUSZKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO7S/c1-4-11(2,3)9(13)18-6-7-19-10(14)12-5-8-20(15,16)17/h4-8H2,1-3H3,(H,12,14)(H,15,16,17).
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid?
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid has a molecular weight of 311.36 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid is sourced from PubChem (CID 58836329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).