2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid

C13H15NO5S — CID 79875090

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid
SMILESCC1(C)C(=O)N(C(Cc2ccccc2)C(=O)O)S1(=O)=O
InChIInChI=1S/C13H15NO5S/c1-13(2)12(17)14(20(13,18)19)10(11(15)16)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,15,16)
InChIKeyKABCYBQGRPRLKS-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.63
Rot. Bonds4

About 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid (PubChem CID 79875090) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid
PubChem CID79875090
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid
SMILESCC1(C)C(=O)N(C(Cc2ccccc2)C(=O)O)S1(=O)=O
InChIInChI=1S/C13H15NO5S/c1-13(2)12(17)14(20(13,18)19)10(11(15)16)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,15,16)
InChIKeyKABCYBQGRPRLKS-UHFFFAOYSA-N
XLogP0.63
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic 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-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549566
(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
CID 67791576
(2R)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-phenylpropanoic acid
CID 69108687
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropanoic acid
CID 24689195
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-3-phenylpropanoic acid
CID 54773487
2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
CID 104570352
2-(3-oxo-1,2-oxazolidin-2-yl)-3-phenylpropanoic acid
CID 10105471
3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 12988107
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
N-(2,6-diethylphenyl)-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241511

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid (CID 79875090) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid is CC1(C)C(=O)N(C(Cc2ccccc2)C(=O)O)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid?
The InChIKey is KABCYBQGRPRLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-13(2)12(17)14(20(13,18)19)10(11(15)16)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid has a molecular weight of 297.33 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 79875090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).