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

Name: 3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₅NO₆S — CID 154582026

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid
PubChem CID	154582026
Molecular Formula	C₁₃H₁₅NO₆S
Molecular Weight	313.33 g/mol
Exact Mass	313.06
IUPAC Name	3-methyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]butanoic acid
SMILES	CC(C)C(C(=O)O)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChI	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)
InChIKey	UGJWEQYANOSRPY-UHFFFAOYSA-N
XLogP	1.01
TPSA	106.58 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.33
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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).

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Sources

PubChem CID 154582026 — identifiers, structure, computed properties (public domain)

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