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

• ChemBase ID: 6748
• Molecular Formular: C14H17F2NO4
• Molecular Mass: 301.2858864
• Monoisotopic Mass: 301.11256447
• SMILES: [C@H](NC(=O)OC(C)(C)C)(Cc1ccc(c(c1)F)F)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: CYAOPVHXASZUDE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-difluorophenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3,4-difluorophenyl)propanoic acid
• Synonyms: BOC-L-3,4-Difluorophenylalanine; 3,4-Difluoro-D-phenylalanine, N-BOC protected; Boc-3,4-difluoro-L-phenylalanine; Boc-Phe(3,4-F2)-OH; Boc-Phe(3,4-F2)-OH; N-Boc-3,4-difluoro-L-phenylalanine; Boc-L-3,4-二氟苯丙氨酸; N-Boc-3,4-二氟-L-苯基丙氨酸

Database IDs

• CAS Number: 198474-90-7; 205445-51-8
• MDL Number: MFCD00672518; MFCD00672519
• Beilstein Number: 8566144
• PubChem SID: 24848988; 160970055
• PubChem CID: 7020829

CALCULATED PROPERTIES

• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.6125855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9719008
• LogD (pH = 7.4): -0.48349276
• Log P: 2.8551164
• Molar Refractivity: 70.4221 cm^3
• Polarizability: 27.029787 Å^3

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC); 95%
• Empirical Formula (Hill Notation): C14H17F2NO4

DETAILS

Sigma Aldrich - 14994

Packaging
5 g in poly bottle