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

• ChemBase ID: 141835
• Molecular Formular: C15H18F3NO4
• Molecular Mass: 333.3029296
• Monoisotopic Mass: 333.11879272
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
• InChIKey: WJMVMQYNFZQHGW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: (S)-3-(Boc-amino)-3-[4-(trifluoromethyl)phenyl]propionic acid; Boc-4-(trifluoromethyl)-D-β-phenylalanine; (S)-Boc-4-(trifluoromethyl)-β-Phe-OH; BOC-(S)-3-AMINO-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID; (S)-3-(Boc-氨基)-3-[4-(三氟甲基)苯基]丙酸; Boc-4-(三氟甲基)-D-β-苯丙氨酸

Database IDs

• CAS Number: 500770-79-6
• MDL Number: MFCD03427927
• PubChem SID: 162236069; 24851251
• PubChem CID: 7023528

CALCULATED PROPERTIES

• Acid pKa: 4.38803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.101085
• LogD (pH = 7.4): 0.34651962
• Log P: 3.2437232
• Molar Refractivity: 75.8323 cm^3
• Polarizability: 28.750696 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• 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): C15H18F3NO4

DETAILS

Sigma Aldrich - 18709

Packaging
500 mg in poly tube