3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid

C10H15NO5S — CID 25248496

IUPAC3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid
SMILESCC(C)c1cc(CS(=O)(=O)CCC(=O)O)no1
InChIInChI=1S/C10H15NO5S/c1-7(2)9-5-8(11-16-9)6-17(14,15)4-3-10(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyTZFFZAVUENGYGW-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.19
Rot. Bonds6

About 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid

3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid (PubChem CID 25248496) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid
PubChem CID25248496
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid
SMILESCC(C)c1cc(CS(=O)(=O)CCC(=O)O)no1
InChIInChI=1S/C10H15NO5S/c1-7(2)9-5-8(11-16-9)6-17(14,15)4-3-10(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyTZFFZAVUENGYGW-UHFFFAOYSA-N
XLogP1.19
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{[(5-Isopropyl-1,2-oxazol-3-YL)methyl]sulfanyl}propanoic acid
CID 25248490
(5-Tert-butyl-1,2-oxazol-3-yl)methanesulfonyl chloride
CID 86812186
(5-Cyclopropyl-1,2-oxazol-3-yl)methanesulfonyl chloride
CID 138989266
(5-Ethyl-1,2-oxazol-3-yl)methanesulfonyl chloride
CID 145913568
5-[2-(3,5-Dimethylcyclohexyl)ethylsulfonylmethyl]-3-methyl-1,2-oxazole
CID 71855137
5-methyl-3-[[(2S)-2-methylbutyl]sulfonylmethyl]-1,2-oxazole
CID 97053996
5-(3-Ethylpentan-3-ylsulfonylmethyl)-3-methyl-1,2-oxazole
CID 132383985
[5-(1,1-Difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]methanesulfonyl chloride
CID 165492004
2-(3-Methyl-1,2-oxazol-5-yl)ethane-1-sulfonyl fluoride
CID 165637489
(5-Tert-butyl-1,2-oxazol-3-yl)methanesulfonyl fluoride
CID 165749856
(5-Cyclopropyl-1,2-oxazol-3-yl)methanesulfonyl fluoride
CID 165904189
(5-Ethyl-1,2-oxazol-3-yl)methanesulfonyl fluoride
CID 165905741

Frequently Asked Questions

What is the IUPAC name of 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid?
The IUPAC name of 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid (CID 25248496) is 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid?
The canonical SMILES for 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid is CC(C)c1cc(CS(=O)(=O)CCC(=O)O)no1.
What is the InChIKey of 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid?
The InChIKey is TZFFZAVUENGYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-7(2)9-5-8(11-16-9)6-17(14,15)4-3-10(12)13/h5,7H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid?
3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid has a molecular weight of 261.30 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-propan-2-yl-1,2-oxazol-3-yl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 25248496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).