4-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-3,3-dimethylbutanoic acid

• ChemBase ID: 11343
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: C(=O)(Nc1cc2c(OCO2)cc1)CC(CC(=O)O)(C)C
• Canonical SMILES: O=C(CC(CC(=O)O)(C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H17NO5/c1-14(2,7-13(17)18)6-12(16)15-9-3-4-10-11(5-9)20-8-19-10/h3-5H,6-8H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: RYEXWDNLTAIVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 4-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-3,3-dimethylbutanoic acid
• Synonyms: 4-(Benzo[1,3]dioxol-5-ylcarbamoyl)-3,3-dimethyl-butyric acid

Database IDs

• CAS Number: 436088-57-2
• MDL Number: MFCD03042547
• PubChem SID: 160974650
• PubChem CID: 739850

CALCULATED PROPERTIES

• Acid pKa: 3.8699536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0560191
• LogD (pH = 7.4): -1.5381678
• Log P: 1.6906873
• Molar Refractivity: 71.2059 cm^3
• Polarizability: 27.470324 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false