3-{[(tert-butoxy)carbonyl]amino}-3-(3-hydroxyphenyl)propanoic acid

• ChemBase ID: 42664
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: C(=O)(NC(CC(=O)O)c1cc(O)ccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(c1cccc(c1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(8-12(17)18)9-5-4-6-10(16)7-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)
• InChIKey: KLIMLFKCLBBZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(3-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(3-hydroxyphenyl)propanoic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]-3-(3-hydroxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD02090711
• PubChem SID: 162047427
• PubChem CID: 2764541

CALCULATED PROPERTIES

• Acid pKa: 4.209913
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7529498
• LogD (pH = 7.4): -0.96862024
• Log P: 2.0623095
• Molar Refractivity: 71.8395 cm^3
• Polarizability: 28.1391 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%