3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid

C13H15NO6S — CID 154582026

IUPAC3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H15NO6S/c1-7(2)11(12(15)16)21(18,19)8-4-5-9-10(6-8)20-13(17)14(9)3/h4-7,11H,1-3H3,(H,15,16)
InChIKeyUGJWEQYANOSRPY-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.01
Rot. Bonds4

About 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid

3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid (PubChem CID 154582026) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid
PubChem CID154582026
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H15NO6S/c1-7(2)11(12(15)16)21(18,19)8-4-5-9-10(6-8)20-13(17)14(9)3/h4-7,11H,1-3H3,(H,15,16)
InChIKeyUGJWEQYANOSRPY-UHFFFAOYSA-N
XLogP1.01
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]propanoic acid
CID 43245029
2-methyl-N'-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]propanehydrazide
CID 30713545
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid
CID 116852454
3-methyl-2-oxo-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,3-benzoxazole-6-sulfonamide
CID 110347522
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]oxyacetamide
CID 113358305
N-(2-aminopropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 63731478
(2R)-3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]-N-(4-propan-2-ylphenyl)butanamide
CID 92665536
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 15644560
6-(3-hydroxyazetidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 55178205
N-(2,3-dihydroxypropyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 66176261
3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzoxazole-6-sulfonamide
CID 92648175

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid (CID 154582026) is 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid is CC(C)C(C(=O)O)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid?
The InChIKey is UGJWEQYANOSRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-7(2)11(12(15)16)21(18,19)8-4-5-9-10(6-8)20-13(17)14(9)3/h4-7,11H,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid?
3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid has a molecular weight of 313.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid is sourced from PubChem (CID 154582026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).