2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid

C13H26N2O4S — CID 79268450

IUPAC2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid
SMILESCC1CC(C)CN(S(=O)(=O)N(CC(=O)O)C(C)(C)C)C1
InChIInChI=1S/C13H26N2O4S/c1-10-6-11(2)8-14(7-10)20(18,19)15(9-12(16)17)13(3,4)5/h10-11H,6-9H2,1-5H3,(H,16,17)
InChIKeyPFRQUBBEUYNRRH-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.39
Rot. Bonds4

About 2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid

2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid (PubChem CID 79268450) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid
PubChem CID79268450
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid
SMILESCC1CC(C)CN(S(=O)(=O)N(CC(=O)O)C(C)(C)C)C1
InChIInChI=1S/C13H26N2O4S/c1-10-6-11(2)8-14(7-10)20(18,19)15(9-12(16)17)13(3,4)5/h10-11H,6-9H2,1-5H3,(H,16,17)
InChIKeyPFRQUBBEUYNRRH-UHFFFAOYSA-N
XLogP1.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid (CID 79268450) is 2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid is CC1CC(C)CN(S(=O)(=O)N(CC(=O)O)C(C)(C)C)C1.
What is the InChIKey of 2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid?
The InChIKey is PFRQUBBEUYNRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-10-6-11(2)8-14(7-10)20(18,19)15(9-12(16)17)13(3,4)5/h10-11H,6-9H2,1-5H3,(H,16,17).
What are the key properties of 2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid?
2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid has a molecular weight of 306.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(3,5-dimethylpiperidin-1-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 79268450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).