2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid

C14H17NO3S — CID 116681574

IUPAC2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C14H17NO3S/c1-10(14(17)18)11-7-15(8-11)13(16)9-19-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,17,18)
InChIKeyJNILRDBYDVFEAR-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.96
Rot. Bonds5

About 2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid

2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid (PubChem CID 116681574) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid
PubChem CID116681574
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C14H17NO3S/c1-10(14(17)18)11-7-15(8-11)13(16)9-19-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,17,18)
InChIKeyJNILRDBYDVFEAR-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(3,4-difluorophenyl)sulfanylacetyl]azetidin-3-yl]propanoic acid
CID 116681172
2-[1-(2-thiophen-2-ylsulfanylacetyl)azetidin-3-yl]propanoic acid
CID 116681177
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681
1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone
CID 53034628
2-[1-(3-amino-2-methyl-3-phenylpropanoyl)azetidin-3-yl]propanoic acid
CID 116682227
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
2-[1-(2-methylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681215
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 70748789
2-[1-(2-phenylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682805
2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
CID 64603572
2-[1-(thiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116680820
3-(1-carboxyethyl)azetidine-1-carboxylic acid
CID 123935097

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid (CID 116681574) is 2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)CSc2ccccc2)C1.
What is the InChIKey of 2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid?
The InChIKey is JNILRDBYDVFEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10(14(17)18)11-7-15(8-11)13(16)9-19-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid?
2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid has a molecular weight of 279.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).