(2S)-2-{[(benzyloxy)carbonyl]amino}-6-(trifluoroacetamido)hexanoic acid

• ChemBase ID: 94313
• Molecular Formular: C16H19F3N2O5
• Molecular Mass: 376.3276696
• Monoisotopic Mass: 376.12460638
• SMILES: O(Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCCNC(=O)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C16H19F3N2O5/c17-16(18,19)14(24)20-9-5-4-8-12(13(22)23)21-15(25)26-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,20,24)(H,21,25)(H,22,23)/t12-/m0/s1
• InChIKey: KJWAGCTWJDRZLH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-6-(trifluoroacetamido)hexanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-6-(trifluoroacetamido)hexanoic acid
• Synonyms: N2-(Benzyloxycarbonyl)-N6-trifluoroacetyl-L-lysine 95%

Database IDs

• CAS Number: 14905-30-7
• MDL Number: MFCD00270524
• PubChem SID: 162080967
• PubChem CID: 11728511

CALCULATED PROPERTIES

• Acid pKa: 3.9957528
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8502491
• LogD (pH = 7.4): -1.4332052
• Log P: 2.4031742
• Molar Refractivity: 83.9435 cm^3
• Polarizability: 31.926933 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-95°C

Safety Information

• Storage Warning: Irritant