2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid

C12H22N2O4S — CID 79263343

IUPAC2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C12H22N2O4S/c1-4-5-13(9-12(15)16)19(17,18)14-7-10(2)6-11(3)8-14/h4,10-11H,1,5-9H2,2-3H3,(H,15,16)
InChIKeyLZLUVABMWUSUEI-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.78
Rot. Bonds6

About 2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid

2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 79263343) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID79263343
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C12H22N2O4S/c1-4-5-13(9-12(15)16)19(17,18)14-7-10(2)6-11(3)8-14/h4,10-11H,1,5-9H2,2-3H3,(H,15,16)
InChIKeyLZLUVABMWUSUEI-UHFFFAOYSA-N
XLogP0.78
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid (CID 79263343) is 2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of 2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is LZLUVABMWUSUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-4-5-13(9-12(15)16)19(17,18)14-7-10(2)6-11(3)8-14/h4,10-11H,1,5-9H2,2-3H3,(H,15,16).
What are the key properties of 2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 290.38 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylpiperidin-1-yl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79263343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).