(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,5-difluorophenyl)propanoic acid

• ChemBase ID: 95161
• Molecular Formular: C14H17F2NO4
• Molecular Mass: 301.2858864
• Monoisotopic Mass: 301.11256447
• SMILES: O(C(C)(C)C)C(=O)N[C@H](C(=O)O)Cc1cc(cc(c1)F)F
• Canonical SMILES: OC(=O)[C@H](Cc1cc(F)cc(c1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: CZBNUDVCRKSYDG-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,5-difluorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propanoic acid
• Synonyms: 3,5-Difluoro-D-phenylalanine, N-BOC protected; Boc-3,5-difluoro-L-phenylalanine; Boc-Phe(3,5-F2)-OH; Boc-L-3,5-二氟苯丙氨酸

Database IDs

• CAS Number: 205445-52-9; 205445-53-0
• MDL Number: MFCD00797555; MFCD00797556
• PubChem SID: 162081811
• PubChem CID: 2779009

CALCULATED PROPERTIES

• Acid pKa: 3.6122477
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9715747
• LogD (pH = 7.4): -0.4836129
• Log P: 2.8551164
• Molar Refractivity: 70.4221 cm^3
• Polarizability: 27.031775 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C14H17F2NO4

DETAILS

Sigma Aldrich - 669563

Packaging
500 mg in poly tube