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

• ChemBase ID: 293876
• Molecular Formular: C14H18FNO4
• Molecular Mass: 283.2954232
• Monoisotopic Mass: 283.12198628
• SMILES: O=C(O)C[C@@H](NC(=O)OC(C)(C)C)c1cccc(F)c1
• Canonical SMILES: OC(=O)C[C@H](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)/t11-/m1/s1
• InChIKey: IQPQPXUDXQDVMK-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(3-fluorophenyl)propanoic acid
• IUPAC Traditional name: (3R)-3-[(tert-butoxycarbonyl)amino]-3-(3-fluorophenyl)propanoic acid
• Synonyms: (R)-3-tert-Butoxycarbonylamino-3-(3-fluorophenyl)propionic acid

Database IDs

• CAS Number: 500789-04-8
• PubChem SID: 180679407
• PubChem CID: 2761714

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

Product Information

• Purity: 95+%