2-{[(tert-butoxy)carbonyl]amino}-3-(3-fluoro-4-hydroxyphenyl)propanoic acid

• ChemBase ID: 38962
• Molecular Formular: C14H18FNO5
• Molecular Mass: 299.2948232
• Monoisotopic Mass: 299.1169009
• SMILES: c1(c(cc(cc1)CC(C(=O)O)NC(=O)OC(C)(C)C)F)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C14H18FNO5/c1-14(2,3)21-13(20)16-10(12(18)19)7-8-4-5-11(17)9(15)6-8/h4-6,10,17H,7H2,1-3H3,(H,16,20)(H,18,19)
• InChIKey: PIDYYTCMUSVKTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
• Synonyms: Boc-3-fluoro-DL-tyrosine

Database IDs

• MDL Number: MFCD02682268
• PubChem SID: 161002269
• PubChem CID: 21195657

CALCULATED PROPERTIES

• Acid pKa: 3.6280456
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.54003555
• LogD (pH = 7.4): -0.9639928
• Log P: 2.408849
• Molar Refractivity: 72.1866 cm^3
• Polarizability: 27.908018 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false