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

• ChemBase ID: 152609
• Molecular Formular: C14H18FNO4
• Molecular Mass: 283.2954232
• Monoisotopic Mass: 283.12198628
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: RCXSXRAUMLKRRL-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid
• Synonyms: Boc-4-fluoro-L-phenylalanine; Boc-Phe(4-F)-OH; BOC-L-4-FLUOROPHENYLALANINE; Boc-L-4-氟苯丙氨酸

Database IDs

• CAS Number: 41153-30-4
• MDL Number: MFCD00079672
• Beilstein Number: 4323475
• PubChem SID: 162246754; 24849352
• PubChem CID: 7020910

CALCULATED PROPERTIES

• Acid pKa: 3.8335617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0426267
• LogD (pH = 7.4): -0.5342336
• Log P: 2.7124143
• Molar Refractivity: 70.2057 cm^3
• Polarizability: 27.239311 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-86 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC); 98%
• Empirical Formula (Hill Notation): C14H18FNO4

DETAILS

Sigma Aldrich - 15352

Packaging
1, 5 g in poly bottle