2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid

C9H13NO5S — CID 82180799

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid
SMILESCc1noc(C)c1CS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C9H13NO5S/c1-5-8(6(2)15-10-5)4-16(13,14)7(3)9(11)12/h7H,4H2,1-3H3,(H,11,12)
InChIKeyLTXSFMFAFFSMCL-UHFFFAOYSA-N
MW247.27 g/mol
LogP0.68
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid (PubChem CID 82180799) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid
PubChem CID82180799
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid
SMILESCc1noc(C)c1CS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C9H13NO5S/c1-5-8(6(2)15-10-5)4-16(13,14)7(3)9(11)12/h7H,4H2,1-3H3,(H,11,12)
InChIKeyLTXSFMFAFFSMCL-UHFFFAOYSA-N
XLogP0.68
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclopentyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanamide
CID 94087763
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-N,N-di(propan-2-yl)acetamide
CID 86923030
(2R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]propanoic acid
CID 104875222
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82329705
(2R)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylpentanoic acid
CID 78975585
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]acetic acid
CID 43440370
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol
CID 111472429
3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one
CID 82407822
2-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanamide
CID 79235982
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
CID 94805166
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81435987

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid (CID 82180799) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid is Cc1noc(C)c1CS(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid?
The InChIKey is LTXSFMFAFFSMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-5-8(6(2)15-10-5)4-16(13,14)7(3)9(11)12/h7H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid has a molecular weight of 247.27 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 82180799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).