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

C14H24N2O5 — CID 102657259

IUPAC2-[1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC(NC(=O)C(C)(C)C)C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C14H24N2O5/c1-9(15-12(20)13(2,3)4)11(19)16-7-14(5,8-16)21-6-10(17)18/h9H,6-8H2,1-5H3,(H,15,20)(H,17,18)
InChIKeySISREHSINGEVMM-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.24
Rot. Bonds5

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

2-[1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657259) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657259
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name2-[1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC(NC(=O)C(C)(C)C)C(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C14H24N2O5/c1-9(15-12(20)13(2,3)4)11(19)16-7-14(5,8-16)21-6-10(17)18/h9H,6-8H2,1-5H3,(H,15,20)(H,17,18)
InChIKeySISREHSINGEVMM-UHFFFAOYSA-N
XLogP0.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.24
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)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102657259) is 2-[1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid is CC(NC(=O)C(C)(C)C)C(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is SISREHSINGEVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-9(15-12(20)13(2,3)4)11(19)16-7-14(5,8-16)21-6-10(17)18/h9H,6-8H2,1-5H3,(H,15,20)(H,17,18).
What are the key properties of 2-[1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 300.36 g/mol, XLogP of 0.24, 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)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).