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

• ChemBase ID: 809933
• Molecular Formular: C16H20F3NO4
• Molecular Mass: 347.3295096
• Monoisotopic Mass: 347.13444279
• SMILES: C(=O)([C@@H](Cc1c(cccc1)C(F)(F)F)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-9-11(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: XUPGCCQZOAAOCR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-{[2-(trifluoromethyl)phenyl]methyl}propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-{[2-(trifluoromethyl)phenyl]methyl}propanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(2-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.443709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.489443
• LogD (pH = 7.4): 0.7269133
• Log P: 3.580842
• Molar Refractivity: 80.82 cm^3
• Polarizability: 30.558245 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%