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

• ChemBase ID: 809912
• Molecular Formular: C16H20F3NO5
• Molecular Mass: 363.3289096
• Monoisotopic Mass: 363.12935741
• SMILES: C(=O)([C@@H](Cc1c(cccc1)OC(F)(F)F)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H20F3NO5/c1-15(2,3)25-14(23)20-9-11(13(21)22)8-10-6-4-5-7-12(10)24-16(17,18)19/h4-7,11H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t11-/m0/s1
• InChIKey: WDQNHVDNGXJKOR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.323617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9316335
• LogD (pH = 7.4): 1.1884316
• Log P: 4.134105
• Molar Refractivity: 77.9166 cm^3
• Polarizability: 31.33462 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%