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

• ChemBase ID: 42157
• Molecular Formular: C14H18FNO4
• Molecular Mass: 283.2954232
• Monoisotopic Mass: 283.12198628
• SMILES: C(=O)(NC(CC(=O)O)c1cc(F)ccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(c1cccc(c1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: IQPQPXUDXQDVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(3-fluorophenyl)propanoic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]-3-(3-fluorophenyl)propanoic acid; 3-(tert-Butoxycarbonylamino)-3-(3-fluorophenyl)propionic acid; 3-(Boc-amino)-3-(3-fluorophenyl)propionic acid; 3-(Boc-氨基)-3-(3-氟苯基)丙酸

Database IDs

• CAS Number: 284493-59-0
• EC Number: 000-000-0
• MDL Number: MFCD02090701
• PubChem SID: 162046920
• PubChem CID: 2783065

CALCULATED PROPERTIES

• Acid pKa: 4.2658367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2519898
• LogD (pH = 7.4): -0.4790231
• Log P: 2.5085766
• Molar Refractivity: 70.075 cm^3
• Polarizability: 27.236969 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 121 °C; 120-121°C; 124-126°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 99%