(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 39335
• Molecular Formular: C16H20F3NO4
• Molecular Mass: 347.3295096
• Monoisotopic Mass: 347.13444279
• SMILES: c1(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)c(cccc1)C(F)(F)F
• Canonical SMILES: OC(=O)C[C@H](Cc1ccccc1C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-11(9-13(21)22)8-10-6-4-5-7-12(10)16(17,18)19/h4-7,11H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t11-/m0/s1
• InChIKey: YQJFIZXCXGBMPB-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(2-trifluoromethylphenyl)-butyric acid; (S)-3-(Boc-amino)-4-[2-(trifluoromethyl)phenyl]butyric acid; Boc-2-(trifluoromethyl)-L-β-homophenylalanine; (S)-Boc-2-(trifluoromethyl)-β-Homophe-OH; BOC-(S)-3-氨基-4-(2-三氟甲苯基)丁酸; Boc-2-(三氟甲基)-L-β-高苯丙氨酸

Database IDs

• CAS Number: 270065-74-2
• MDL Number: MFCD01861064
• PubChem SID: 24887919; 161002642
• PubChem CID: 2761659

CALCULATED PROPERTIES

• Acid pKa: 4.4921594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4851627
• LogD (pH = 7.4): 0.71707314
• Log P: 3.5323844
• Molar Refractivity: 80.5873 cm^3
• Polarizability: 30.558153 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C16H20F3NO4