2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid

C12H22N2O4 — CID 102658290

IUPAC2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C(N)C(C)(C)C)C1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)9(13)10(17)14-6-12(4,7-14)18-5-8(15)16/h9H,5-7,13H2,1-4H3,(H,15,16)
InChIKeyRKOMXQKUGVCKPJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.06
Rot. Bonds4

About 2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658290) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658290
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C(N)C(C)(C)C)C1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)9(13)10(17)14-6-12(4,7-14)18-5-8(15)16/h9H,5-7,13H2,1-4H3,(H,15,16)
InChIKeyRKOMXQKUGVCKPJ-UHFFFAOYSA-N
XLogP0.06
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-amino-3,3-dimethylbutanoyl]morpholine-2-carboxylic acid
CID 61738199
4-(2-Amino-3,3-dimethylbutanoyl)morpholine-2-carboxylic acid
CID 76918629
2-[2-[[(2R)-2-amino-3-methylbutanoyl]amino]ethoxy]acetic acid
CID 79456770
2-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethoxy]acetic acid
CID 79457033
2-[2-[(2-Amino-3-methylbutanoyl)amino]ethoxy]acetic acid
CID 79457675
2-[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]ethoxy]acetic acid
CID 79457955
2-[1-[2-(2,2-Dimethylpropanoylamino)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657182
2-[1-[2-(Carbamoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657209
2-[1-[2-(Carbamoylamino)-3-methylbutanoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657257
2-[1-[2-(2,2-Dimethylpropanoylamino)propanoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102657259
2-[1-(2-Acetamidoacetyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657387
2-[1-(2,2-Dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657419

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658290) is 2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)C(N)C(C)(C)C)C1.
What is the InChIKey of 2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is RKOMXQKUGVCKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,3)9(13)10(17)14-6-12(4,7-14)18-5-8(15)16/h9H,5-7,13H2,1-4H3,(H,15,16).
What are the key properties of 2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 258.32 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).