4-carbamoyl-2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)butanoic acid

• ChemBase ID: 234846
• Molecular Formular: C13H16N2O7S
• Molecular Mass: 344.34034
• Monoisotopic Mass: 344.06782186
• SMILES: S(=O)(=O)(NC(C(=O)O)CCC(=O)N)c1cc2c(OCCO2)cc1
• Canonical SMILES: NC(=O)CCC(C(=O)O)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H16N2O7S/c14-12(16)4-2-9(13(17)18)15-23(19,20)8-1-3-10-11(7-8)22-6-5-21-10/h1,3,7,9,15H,2,4-6H2,(H2,14,16)(H,17,18)
• InChIKey: BCJADHDQEGJTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)butanoic acid
• Synonyms: 5-amino-2-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD06357835
• PubChem SID: 164290756
• PubChem CID: 3689051

CALCULATED PROPERTIES

• Acid pKa: 2.7218747
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.505302
• LogD (pH = 7.4): -4.2974873
• Log P: -0.7972606
• Molar Refractivity: 77.2611 cm^3
• Polarizability: 31.103601 Å^3
• Polar Surface Area: 145.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.343

Product Information

• Purity: 95%