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

C15H20N2O4 — CID 102658133

IUPAC2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)CC(N)c2ccccc2)C1
InChIInChI=1S/C15H20N2O4/c1-15(21-8-14(19)20)9-17(10-15)13(18)7-12(16)11-5-3-2-4-6-11/h2-6,12H,7-10,16H2,1H3,(H,19,20)
InChIKeyNOFPTSWAZWVWGA-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.78
Rot. Bonds6

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

2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658133) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658133
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)CC(N)c2ccccc2)C1
InChIInChI=1S/C15H20N2O4/c1-15(21-8-14(19)20)9-17(10-15)13(18)7-12(16)11-5-3-2-4-6-11/h2-6,12H,7-10,16H2,1H3,(H,19,20)
InChIKeyNOFPTSWAZWVWGA-UHFFFAOYSA-N
XLogP0.78
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[4-(2-methoxyacetyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119949477
3-amino-3-phenyl-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63633887
2-[1-[2-(4-aminophenyl)acetyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658262
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
3-amino-1-(3-ethyl-3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 119951631
2-[1-(2,4-diamino-4-oxobutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658294
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 62941753
2-[1-(2-amino-3,3-dimethylbutanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658290
4-(3-amino-3-phenylpropanoyl)piperazine-1-sulfonamide
CID 61041324
3-amino-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 71897861
2-[1-(7-aminoheptanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658134
2-[1-(6-aminohexanoyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658222

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102658133) is 2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)CC(N)c2ccccc2)C1.
What is the InChIKey of 2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is NOFPTSWAZWVWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(21-8-14(19)20)9-17(10-15)13(18)7-12(16)11-5-3-2-4-6-11/h2-6,12H,7-10,16H2,1H3,(H,19,20).
What are the key properties of 2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 292.33 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-amino-3-phenylpropanoyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).