2-(2,3-dihydro-1,4-benzodioxin-6-ylformamido)-4-methylpentanoic acid

• ChemBase ID: 11314
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NC(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C15H19NO5/c1-9(2)7-11(15(18)19)16-14(17)10-3-4-12-13(8-10)21-6-5-20-12/h3-4,8-9,11H,5-7H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: XSPIHQNCDQGFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylformamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylformamido)-4-methylpentanoic acid
• Synonyms: 2-[(2,3-Dihydro-benzo[1,4]dioxine-6-carbonyl)-amino]-4-methyl-pentanoic acid

Database IDs

• MDL Number: MFCD02577858
• PubChem SID: 160974621
• PubChem CID: 3143394

CALCULATED PROPERTIES

• Acid pKa: 3.3072462
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31445736
• LogD (pH = 7.4): -1.5630112
• Log P: 1.8615524
• Molar Refractivity: 75.2426 cm^3
• Polarizability: 29.104498 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