methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate

C8H17NO4S — CID 134411047

IUPACmethyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate
SMILESCOS(=O)(=O)CCNC(=O)C(C)(C)C
InChIInChI=1S/C8H17NO4S/c1-8(2,3)7(10)9-5-6-14(11,12)13-4/h5-6H2,1-4H3,(H,9,10)
InChIKeyICXZGCOOOOKXIW-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.12
Rot. Bonds4

About methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate

methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate (PubChem CID 134411047) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate
PubChem CID134411047
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Namemethyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate
SMILESCOS(=O)(=O)CCNC(=O)C(C)(C)C
InChIInChI=1S/C8H17NO4S/c1-8(2,3)7(10)9-5-6-14(11,12)13-4/h5-6H2,1-4H3,(H,9,10)
InChIKeyICXZGCOOOOKXIW-UHFFFAOYSA-N
XLogP0.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Acamprosate Calcium
CID 155434
3-Acetamidopropane-1-sulfonate
CID 3636249
N-propanoyltaurine
CID 172407762
Pivaloyltaurine
CID 194447
2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide
CID 64123102
Propionyltaurine
CID 53723115
3-[Dimethyl-[3-(2-methylpropanoylamino)propyl]azaniumyl]propane-1-sulfonate
CID 57941901
Sodium 4-(2-acetamidoethyldisulfanyl)butane-1-sulfonate
CID 134896553
Magnesium(2+) 3-(acetylamino)propanesulphonate
CID 9886392
Sodium 3-(acetylamino)propanesulphonate
CID 23662448
Potassium 3-(acetylamino)propanesulphonate
CID 23662449
Lithium 3-(acetylamino)propanesulphonate
CID 23662450

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate?
The IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate (CID 134411047) is methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate?
The canonical SMILES for methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate is COS(=O)(=O)CCNC(=O)C(C)(C)C.
What is the InChIKey of methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate?
The InChIKey is ICXZGCOOOOKXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-8(2,3)7(10)9-5-6-14(11,12)13-4/h5-6H2,1-4H3,(H,9,10).
What are the key properties of methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate?
methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate has a molecular weight of 223.29 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropanoylamino)ethanesulfonate is sourced from PubChem (CID 134411047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).