(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(3-fluorophenyl)butanoic acid

• ChemBase ID: 809449
• Molecular Formular: C15H20FNO4
• Molecular Mass: 297.3220032
• Monoisotopic Mass: 297.13763635
• SMILES: C(=O)([C@H](CCc1cc(ccc1)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCc1cccc(c1)F
• InChI: InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-12(13(18)19)8-7-10-5-4-6-11(16)9-10/h4-6,9,12H,7-8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: QHYYPOGNLIBZLB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(3-fluorophenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(3-fluorophenyl)butanoic acid
• Synonyms: (S)-2-TERT-BUTOXYCARBONYLAMINO-4-(3-FLUORO-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.918426
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5690429
• LogD (pH = 7.4): -0.046991505
• Log P: 3.1569831
• Molar Refractivity: 74.8067 cm^3
• Polarizability: 29.064167 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%