3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid

C11H12N2O5S — CID 43361826

IUPAC3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid
SMILESCc1nc2cc(NS(=O)(=O)CCC(=O)O)ccc2o1
InChIInChI=1S/C11H12N2O5S/c1-7-12-9-6-8(2-3-10(9)18-7)13-19(16,17)5-4-11(14)15/h2-3,6,13H,4-5H2,1H3,(H,14,15)
InChIKeyIXEZQBLPOVBKGV-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.35
Rot. Bonds5

About 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid

3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid (PubChem CID 43361826) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid
PubChem CID43361826
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid
SMILESCc1nc2cc(NS(=O)(=O)CCC(=O)O)ccc2o1
InChIInChI=1S/C11H12N2O5S/c1-7-12-9-6-8(2-3-10(9)18-7)13-19(16,17)5-4-11(14)15/h2-3,6,13H,4-5H2,1H3,(H,14,15)
InChIKeyIXEZQBLPOVBKGV-UHFFFAOYSA-N
XLogP1.35
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-(2-methyl-1,3-benzoxazol-5-yl)ethanesulfonamide
CID 19993455
4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115218475
2-[(2-methyl-1,3-benzoxazol-5-yl)carbamoylamino]acetic acid
CID 82498910
4-acetyl-N-(2-methyl-1,3-benzoxazol-5-yl)benzenesulfonamide
CID 9240650
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115219748
3-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61276265
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973
3-[(2-methyl-1,3-benzoxazol-5-yl)sulfanyl]propanoic acid
CID 116852886
methyl 2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanoate
CID 115128289
3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 112519384
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid (CID 43361826) is 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid is Cc1nc2cc(NS(=O)(=O)CCC(=O)O)ccc2o1.
What is the InChIKey of 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid?
The InChIKey is IXEZQBLPOVBKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-7-12-9-6-8(2-3-10(9)18-7)13-19(16,17)5-4-11(14)15/h2-3,6,13H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid?
3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid has a molecular weight of 284.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]propanoic acid is sourced from PubChem (CID 43361826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).