2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid

C13H22N2O5 — CID 102657182

IUPAC2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)CNC(=O)C(C)(C)C)C1
InChIInChI=1S/C13H22N2O5/c1-12(2,3)11(19)14-5-9(16)15-7-13(4,8-15)20-6-10(17)18/h5-8H2,1-4H3,(H,14,19)(H,17,18)
InChIKeySYPUQAIGTBNLHC-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.15
Rot. Bonds5

About 2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657182) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657182
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)CNC(=O)C(C)(C)C)C1
InChIInChI=1S/C13H22N2O5/c1-12(2,3)11(19)14-5-9(16)15-7-13(4,8-15)20-6-10(17)18/h5-8H2,1-4H3,(H,14,19)(H,17,18)
InChIKeySYPUQAIGTBNLHC-UHFFFAOYSA-N
XLogP-0.15
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102657182) is 2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)CNC(=O)C(C)(C)C)C1.
What is the InChIKey of 2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is SYPUQAIGTBNLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-12(2,3)11(19)14-5-9(16)15-7-13(4,8-15)20-6-10(17)18/h5-8H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 286.33 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).