3-(2-oxo-6-sulfamoyl-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid

• ChemBase ID: 253307
• Molecular Formular: C10H10N2O6S
• Molecular Mass: 286.2612
• Monoisotopic Mass: 286.02595705
• SMILES: c1(=O)n(c2c(o1)cc(S(=O)(=O)N)cc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(=O)oc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C10H10N2O6S/c11-19(16,17)6-1-2-7-8(5-6)18-10(15)12(7)4-3-9(13)14/h1-2,5H,3-4H2,(H,13,14)(H2,11,16,17)
• InChIKey: WKRIYKYDPGIKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-6-sulfamoyl-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxo-6-sulfamoyl-1,3-benzoxazol-3-yl)propanoic acid
• Synonyms: 3-[6-(aminosulfonyl)-2-oxo-1,3-benzoxazol-3(2H)-yl]propanoic acid

Database IDs

• MDL Number: MFCD09040438
• PubChem SID: 164309217
• PubChem CID: 16227747

CALCULATED PROPERTIES

• Acid pKa: 2.8554444
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0756238
• LogD (pH = 7.4): -3.9737513
• Log P: -0.4832805
• Molar Refractivity: 62.322 cm^3
• Polarizability: 24.900429 Å^3
• Polar Surface Area: 127.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.912

Product Information

• Purity: 95%