(2S)-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 809954
• Molecular Formular: C17H19F6NO4
• Molecular Mass: 415.3274792
• Monoisotopic Mass: 415.12182741
• SMILES: C(=O)([C@@H](Cc1cc(cc(c1)C(F)(F)F)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)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H19F6NO4/c1-15(2,3)28-14(27)24-8-10(13(25)26)4-9-5-11(16(18,19)20)7-12(6-9)17(21,22)23/h5-7,10H,4,8H2,1-3H3,(H,24,27)(H,25,26)/t10-/m0/s1
• InChIKey: KBAIKGYJJCTTBV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: (S)-3-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8293667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.784853
• LogD (pH = 7.4): 1.2100382
• Log P: 4.4586906
• Molar Refractivity: 86.7937 cm^3
• Polarizability: 32.051662 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%