2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid

C11H18N2O4S — CID 114239212

IUPAC2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H18N2O4S/c1-3-6-12(9-11(14)15)10-4-7-13(8-5-10)18(2,16)17/h1,10H,4-9H2,2H3,(H,14,15)
InChIKeyXUCVEXRXEZJEMF-UHFFFAOYSA-N
MW274.34 g/mol
LogP-0.57
Rot. Bonds5

About 2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid

2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid (PubChem CID 114239212) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid
PubChem CID114239212
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H18N2O4S/c1-3-6-12(9-11(14)15)10-4-7-13(8-5-10)18(2,16)17/h1,10H,4-9H2,2H3,(H,14,15)
InChIKeyXUCVEXRXEZJEMF-UHFFFAOYSA-N
XLogP-0.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid (CID 114239212) is 2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is XUCVEXRXEZJEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-3-6-12(9-11(14)15)10-4-7-13(8-5-10)18(2,16)17/h1,10H,4-9H2,2H3,(H,14,15).
What are the key properties of 2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid?
2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 274.34 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpiperidin-4-yl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 114239212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).