2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid

C10H19NO6S — CID 126628553

IUPAC2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)CS(=O)(=O)O
InChIInChI=1S/C10H19NO6S/c1-4-10(2,3)9(13)17-6-5-11-8(12)7-18(14,15)16/h4-7H2,1-3H3,(H,11,12)(H,14,15,16)
InChIKeySXXKPBTYEQSHFO-UHFFFAOYSA-N
MW281.33 g/mol
LogP-0.03
Rot. Bonds7

About 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid

2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid (PubChem CID 126628553) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid
PubChem CID126628553
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid
SMILESCCC(C)(C)C(=O)OCCNC(=O)CS(=O)(=O)O
InChIInChI=1S/C10H19NO6S/c1-4-10(2,3)9(13)17-6-5-11-8(12)7-18(14,15)16/h4-7H2,1-3H3,(H,11,12)(H,14,15,16)
InChIKeySXXKPBTYEQSHFO-UHFFFAOYSA-N
XLogP-0.03
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid (CID 126628553) is 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid is CCC(C)(C)C(=O)OCCNC(=O)CS(=O)(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid?
The InChIKey is SXXKPBTYEQSHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S/c1-4-10(2,3)9(13)17-6-5-11-8(12)7-18(14,15)16/h4-7H2,1-3H3,(H,11,12)(H,14,15,16).
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid?
2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid has a molecular weight of 281.33 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)ethylamino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 126628553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).