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

• ChemBase ID: 39330
• Molecular Formular: C15H20FNO4
• Molecular Mass: 297.3220032
• Monoisotopic Mass: 297.13763635
• SMILES: c1cccc(c1F)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@H](Cc1ccccc1F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: PUMMDCKRQRQFAD-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(2-fluorophenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(2-fluorophenyl)butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(2-fluorophenyl)-butyric acid

Database IDs

• CAS Number: 218608-99-2
• MDL Number: MFCD01076279
• PubChem SID: 161002637
• PubChem CID: 2761575

CALCULATED PROPERTIES

• Acid pKa: 4.371129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6389548
• LogD (pH = 7.4): -0.1128516
• Log P: 2.7972379
• Molar Refractivity: 74.83 cm^3
• Polarizability: 29.063885 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false