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

• ChemBase ID: 141829
• Molecular Formular: C14H18FNO4
• Molecular Mass: 283.2954232
• Monoisotopic Mass: 283.12198628
• SMILES: CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C[C@H](c1ccc(cc1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
• InChIKey: WRVBNEFIXONNFA-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-fluorophenyl)propanoic acid
• IUPAC Traditional name: (3R)-3-[(tert-butoxycarbonyl)amino]-3-(4-fluorophenyl)propanoic acid
• Synonyms: (R)-3-(Boc-amino)-3-(4-fluorophenyl)propionic acid; Boc-4-fluoro-L-β-phenylalanine; (R)-Boc-4-fluoro-β-Phe-OH; BOC-(R)-3-AMINO-3-(4-FLUORO-PHENYL)-PROPIONIC ACID; (R)-3-(Boc-氨基)-3-(4-氟苯基)丙酸; Boc-4-氟-L-β-苯丙氨酸; (R)-Boc-4-氟-β-Phe-OH

Database IDs

• CAS Number: 479064-94-3
• MDL Number: MFCD03427957
• PubChem SID: 162236063; 24873471
• PubChem CID: 2761716

CALCULATED PROPERTIES

• Acid pKa: 4.265757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2519152
• LogD (pH = 7.4): -0.4790797
• Log P: 2.5085766
• Molar Refractivity: 70.075 cm^3
• Polarizability: 27.236984 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C14H18FNO4

DETAILS

Sigma Aldrich - 51006

Packaging
500 mg in poly bottle