2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid

C11H19N3O4S — CID 79373019

IUPAC2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid
SMILESCCn1cnc(S(=O)(=O)N(CC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C11H19N3O4S/c1-5-13-6-9(12-8-13)19(17,18)14(7-10(15)16)11(2,3)4/h6,8H,5,7H2,1-4H3,(H,15,16)
InChIKeyZIACOPGNOHQXGY-UHFFFAOYSA-N
MW289.36 g/mol
LogP0.78
Rot. Bonds5

About 2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid

2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid (PubChem CID 79373019) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid
PubChem CID79373019
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC Name2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid
SMILESCCn1cnc(S(=O)(=O)N(CC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C11H19N3O4S/c1-5-13-6-9(12-8-13)19(17,18)14(7-10(15)16)11(2,3)4/h6,8H,5,7H2,1-4H3,(H,15,16)
InChIKeyZIACOPGNOHQXGY-UHFFFAOYSA-N
XLogP0.78
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid (CID 79373019) is 2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid is CCn1cnc(S(=O)(=O)N(CC(=O)O)C(C)(C)C)c1.
What is the InChIKey of 2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid?
The InChIKey is ZIACOPGNOHQXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c1-5-13-6-9(12-8-13)19(17,18)14(7-10(15)16)11(2,3)4/h6,8H,5,7H2,1-4H3,(H,15,16).
What are the key properties of 2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid?
2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid has a molecular weight of 289.36 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(1-ethylimidazol-4-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 79373019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).