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

• ChemBase ID: 42654
• Molecular Formular: C15H19NO6
• Molecular Mass: 309.31446
• Monoisotopic Mass: 309.12123733
• SMILES: C(=O)(NC(CC(=O)O)c1cc2c(OCO2)cc1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(c1ccc2c(c1)OCO2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO6/c1-15(2,3)22-14(19)16-10(7-13(17)18)9-4-5-11-12(6-9)21-8-20-11/h4-6,10H,7-8H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: UOQWIQGAZKFCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: 3-(1,3-Benzodioxol-5-yl)-3-[(tert-butoxycarbonyl)-amino]propanoic acid; 3-(1,3-benzodioxol-5-yl)-3-[(tert-butoxycarbonyl)amino]propanoic acid

Database IDs

• CAS Number: 149520-06-9
• MDL Number: MFCD02090675
• PubChem SID: 162047417
• PubChem CID: 2756807

CALCULATED PROPERTIES

• Acid pKa: 3.9110692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39408043
• LogD (pH = 7.4): -1.2187293
• Log P: 1.9891082
• Molar Refractivity: 75.6255 cm^3
• Polarizability: 30.044842 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%