6-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}hexanoic acid

• ChemBase ID: 199880
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: C(=O)(Nc1cc2c(OCO2)cc1)NCCCCCC(=O)O
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)NCCCCCC(=O)O
• InChI: InChI=1S/C14H18N2O5/c17-13(18)4-2-1-3-7-15-14(19)16-10-5-6-11-12(8-10)21-9-20-11/h5-6,8H,1-4,7,9H2,(H,17,18)(H2,15,16,19)
• InChIKey: LXBOQKBNSYRYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}hexanoic acid
• IUPAC Traditional name: 6-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}hexanoic acid

Database IDs

• PubChem SID: 164255790
• PubChem CID: 1756525

CALCULATED PROPERTIES

• Acid pKa: 4.3755555
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.46293306
• LogD (pH = 7.4): -1.2896107
• Log P: 1.6171148
• Molar Refractivity: 75.0023 cm^3
• Polarizability: 28.62906 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds