(2R)-4-(2H-1,3-benzodioxol-5-yl)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 809696
• Molecular Formular: C16H21NO6
• Molecular Mass: 323.34104
• Monoisotopic Mass: 323.1368874
• SMILES: C(=O)([C@@H](CCc1cc2c(OCO2)cc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H21NO6/c1-16(2,3)23-15(20)17-11(14(18)19)6-4-10-5-7-12-13(8-10)22-9-21-12/h5,7-8,11H,4,6,9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1
• InChIKey: OJCZJGHILWIYSE-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-(2H-1,3-benzodioxol-5-yl)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2R)-4-(2H-1,3-benzodioxol-5-yl)-2-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: (R)-4-BENZO[1,3]DIOXOL-5-YL-2-TERT-BUTOXYCARBONYLAMINO-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.5527759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69663197
• LogD (pH = 7.4): -0.7214279
• Log P: 2.6375146
• Molar Refractivity: 80.3572 cm^3
• Polarizability: 31.873472 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%