2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid

C16H22N2O3 — CID 116682227

IUPAC2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)C(C)C(N)c2ccccc2)C1
InChIInChI=1S/C16H22N2O3/c1-10(16(20)21)13-8-18(9-13)15(19)11(2)14(17)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9,17H2,1-2H3,(H,20,21)
InChIKeyBDLGAVLETOUBEH-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.50
Rot. Bonds5

About 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid

2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid (PubChem CID 116682227) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid
PubChem CID116682227
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)C(C)C(N)c2ccccc2)C1
InChIInChI=1S/C16H22N2O3/c1-10(16(20)21)13-8-18(9-13)15(19)11(2)14(17)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9,17H2,1-2H3,(H,20,21)
InChIKeyBDLGAVLETOUBEH-UHFFFAOYSA-N
XLogP1.50
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-phenylpropan-1-one
CID 119804296
(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
CID 99627539
2-[1-[(2S)-2-aminopropanoyl]azetidin-3-yl]propanoic acid
CID 104892415
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119683429
3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119683428
3-amino-1-(3-benzylpyrrolidin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119725030
3-amino-1-(2,6-dimethylpiperidin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 80551725
3-amino-2-methyl-1-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119898947
3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 122080186
3-amino-2-methyl-1-[4-(4-methylcyclohexyl)oxypiperidin-1-yl]-3-phenylpropan-1-one
CID 119779820
4-(3-amino-2-methyl-3-phenylpropanoyl)-N-ethylpiperazine-1-carboxamide
CID 119695716
3-amino-1-(2-azabicyclo[2.2.1]heptan-2-yl)-2-methyl-3-phenylpropan-1-one
CID 80552145

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid (CID 116682227) is 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)C(C)C(N)c2ccccc2)C1.
What is the InChIKey of 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid?
The InChIKey is BDLGAVLETOUBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(16(20)21)13-8-18(9-13)15(19)11(2)14(17)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9,17H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid?
2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116682227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).