(2R)-3-{[(tert-butoxy)carbonyl]amino}-2-[(4-ethylphenyl)methyl]propanoic acid

• ChemBase ID: 809791
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(=O)([C@H](Cc1ccc(cc1)CC)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: CCc1ccc(cc1)C[C@@H](C(=O)O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO4/c1-5-12-6-8-13(9-7-12)10-14(15(19)20)11-18-16(21)22-17(2,3)4/h6-9,14H,5,10-11H2,1-4H3,(H,18,21)(H,19,20)/t14-/m1/s1
• InChIKey: LBIWKIAIYBNENP-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-{[(tert-butoxy)carbonyl]amino}-2-[(4-ethylphenyl)methyl]propanoic acid
• IUPAC Traditional name: (2R)-3-[(tert-butoxycarbonyl)amino]-2-[(4-ethylphenyl)methyl]propanoic acid
• Synonyms: (R)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(4-ETHYL-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.62892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7360284
• LogD (pH = 7.4): 0.95899457
• Log P: 3.6609836
• Molar Refractivity: 84.4885 cm^3
• Polarizability: 32.929806 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%