2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid

C17H35NO9S2 — CID 91582166

IUPAC2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)NCCS(=O)(=O)O.CCC(C)(C)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C9H18O5S.C8H17NO4S/c1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;1-4-8(2,3)7(10)9-5-6-14(11,12)13/h4-7H2,1-3H3,(H,11,12,13);4-6H2,1-3H3,(H,9,10)(H,11,12,13)
InChIKeyCAFKYSLHWBJLSY-UHFFFAOYSA-N
MW461.60 g/mol
LogP1.67
Rot. Bonds11

About 2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid

2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid (PubChem CID 91582166) has the molecular formula C17H35NO9S2 and a molecular weight of 461.60 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
PubChem CID91582166
Molecular FormulaC17H35NO9S2
Molecular Weight461.60 g/mol
Exact Mass461.18
IUPAC Name2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)NCCS(=O)(=O)O.CCC(C)(C)C(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C9H18O5S.C8H17NO4S/c1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;1-4-8(2,3)7(10)9-5-6-14(11,12)13/h4-7H2,1-3H3,(H,11,12,13);4-6H2,1-3H3,(H,9,10)(H,11,12,13)
InChIKeyCAFKYSLHWBJLSY-UHFFFAOYSA-N
XLogP1.67
TPSA164.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2,2-dimethylbutanoyloxy)ethoxycarbonylamino]ethanesulfonic acid
CID 58836329
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
2-methylsulfonylethyl 2,2-dimethylbutanoate
CID 118346136
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-1,1-difluoro-2-oxoethanesulfonate
CID 59503223
sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate
CID 58836326
pentyl 2,2-dimethylbutanoate
CID 59940538
2-(2,2-dimethylbutanoyloxy)ethanesulfonate
CID 59639215
3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid
CID 59745216
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid (CID 91582166) is 2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid is CCC(C)(C)C(=O)NCCS(=O)(=O)O.CCC(C)(C)C(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid?
The InChIKey is CAFKYSLHWBJLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S.C8H17NO4S/c1-4-9(2,3)8(10)14-6-5-7-15(11,12)13;1-4-8(2,3)7(10)9-5-6-14(11,12)13/h4-7H2,1-3H3,(H,11,12,13);4-6H2,1-3H3,(H,9,10)(H,11,12,13).
What are the key properties of 2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid?
2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid has a molecular weight of 461.60 g/mol, XLogP of 1.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 91582166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).