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

C12H20N2O3S — CID 106430852

IUPAC2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid
SMILESC=CCSCCNC(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C12H20N2O3S/c1-3-5-18-6-4-13-12(17)14-7-10(8-14)9(2)11(15)16/h3,9-10H,1,4-8H2,2H3,(H,13,17)(H,15,16)
InChIKeyKHIBBAQEOUYGHK-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.27
Rot. Bonds7

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

2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid (PubChem CID 106430852) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid
PubChem CID106430852
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid
SMILESC=CCSCCNC(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C12H20N2O3S/c1-3-5-18-6-4-13-12(17)14-7-10(8-14)9(2)11(15)16/h3,9-10H,1,4-8H2,2H3,(H,13,17)(H,15,16)
InChIKeyKHIBBAQEOUYGHK-UHFFFAOYSA-N
XLogP1.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(propylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116681621
2-[1-(2-aminoethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682968
2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106433133
2-[1-(2-carbamoyloxyethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116683564
2-[1-[2-(diethylamino)ethylcarbamoyl]azetidin-3-yl]propanoic acid
CID 116682803
2-[1-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]azetidin-3-yl]propanoic acid
CID 116683202
2-[1-(4-propan-2-yloxybutylcarbamoyl)azetidin-3-yl]propanoic acid
CID 106004575
2-[4-(2-prop-2-enylsulfanylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 106430579
3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid
CID 106426614
2-[1-(2-phenylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682805
N-(2-prop-2-enylsulfanylethyl)-2-sulfanylpropanamide
CID 106433479
2-[1-(butan-2-ylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682729

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid (CID 106430852) is 2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid is C=CCSCCNC(=O)N1CC(C(C)C(=O)O)C1.
What is the InChIKey of 2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid?
The InChIKey is KHIBBAQEOUYGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-5-18-6-4-13-12(17)14-7-10(8-14)9(2)11(15)16/h3,9-10H,1,4-8H2,2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid?
2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid has a molecular weight of 272.37 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 106430852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).