(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(4-fluorophenyl)butanoic acid

• ChemBase ID: 809455
• Molecular Formular: C15H20FNO4
• Molecular Mass: 297.3220032
• Monoisotopic Mass: 297.13763635
• SMILES: C(=O)([C@H](CCc1ccc(cc1)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-12(13(18)19)9-6-10-4-7-11(16)8-5-10/h4-5,7-8,12H,6,9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: JYPLRFOLNJICIF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(4-fluorophenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(4-fluorophenyl)butanoic acid
• Synonyms: (S)-2-TERT-BUTOXYCARBONYLAMINO-4-(4-FLUORO-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.918379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5689979
• LogD (pH = 7.4): -0.047016203
• Log P: 3.1569831
• Molar Refractivity: 74.8067 cm^3
• Polarizability: 29.064177 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%