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

• ChemBase ID: 39309
• 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)cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)C[C@@H](Cc1cccc(c1)C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-5-4-6-11(7-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m1/s1
• InChIKey: ATUJVGXTABSYTK-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(tert-butoxy)carbonyl]amino}-4-[3-(trifluoromethyl)phenyl]butanoic acid
• IUPAC Traditional name: (3R)-3-[(tert-butoxycarbonyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
• Synonyms: Boc-(R)-3-amino-4-(3-trifluoromethylphenyl)-butyric acid

Database IDs

• CAS Number: 269726-74-1
• MDL Number: MFCD01860969
• PubChem SID: 161002616
• PubChem CID: 7009814

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.492149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4851532
• LogD (pH = 7.4): 0.7170646
• Log P: 3.5323844
• Molar Refractivity: 80.5873 cm^3
• Polarizability: 30.558147 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false