(tert-butylcarbamoylamino) hydrogen sulfate

C5H12N2O5S — CID 126709862

IUPAC(tert-butylcarbamoylamino) hydrogen sulfate
SMILESCC(C)(C)NC(=O)NOS(=O)(=O)O
InChIInChI=1S/C5H12N2O5S/c1-5(2,3)6-4(8)7-12-13(9,10)11/h1-3H3,(H2,6,7,8)(H,9,10,11)
InChIKeyYGLOTLVWLGDYOY-UHFFFAOYSA-N
MW212.23 g/mol
LogP-0.18
Rot. Bonds2

About (tert-butylcarbamoylamino) hydrogen sulfate

(tert-butylcarbamoylamino) hydrogen sulfate (PubChem CID 126709862) has the molecular formula C5H12N2O5S and a molecular weight of 212.23 g/mol. Its IUPAC name is (tert-butylcarbamoylamino) hydrogen sulfate.

Molecular Properties

Compound Name(tert-butylcarbamoylamino) hydrogen sulfate
PubChem CID126709862
Molecular FormulaC5H12N2O5S
Molecular Weight212.23 g/mol
Exact Mass212.05
IUPAC Name(tert-butylcarbamoylamino) hydrogen sulfate
SMILESCC(C)(C)NC(=O)NOS(=O)(=O)O
InChIInChI=1S/C5H12N2O5S/c1-5(2,3)6-4(8)7-12-13(9,10)11/h1-3H3,(H2,6,7,8)(H,9,10,11)
InChIKeyYGLOTLVWLGDYOY-UHFFFAOYSA-N
XLogP-0.18
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (tert-butylcarbamoylamino) hydrogen sulfate?
The IUPAC name of (tert-butylcarbamoylamino) hydrogen sulfate (CID 126709862) is (tert-butylcarbamoylamino) hydrogen sulfate.
What is the SMILES notation for (tert-butylcarbamoylamino) hydrogen sulfate?
The canonical SMILES for (tert-butylcarbamoylamino) hydrogen sulfate is CC(C)(C)NC(=O)NOS(=O)(=O)O.
What is the InChIKey of (tert-butylcarbamoylamino) hydrogen sulfate?
The InChIKey is YGLOTLVWLGDYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O5S/c1-5(2,3)6-4(8)7-12-13(9,10)11/h1-3H3,(H2,6,7,8)(H,9,10,11).
What are the key properties of (tert-butylcarbamoylamino) hydrogen sulfate?
(tert-butylcarbamoylamino) hydrogen sulfate has a molecular weight of 212.23 g/mol, XLogP of -0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (tert-butylcarbamoylamino) hydrogen sulfate is sourced from PubChem (CID 126709862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).