(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-tert-butylphenyl)acetic acid

• ChemBase ID: 809039
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: [C@H](C(=O)O)(c1ccc(cc1)C(C)(C)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1ccc(cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H25NO4/c1-16(2,3)12-9-7-11(8-10-12)13(14(19)20)18-15(21)22-17(4,5)6/h7-10,13H,1-6H3,(H,18,21)(H,19,20)/t13-/m1/s1
• InChIKey: BBLQLQNIDJOGBJ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(4-tert-butylphenyl)acetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino](4-tert-butylphenyl)acetic acid
• Synonyms: (2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-[4-(TERT-BUTYL)PHENYL]ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.104457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4166174
• LogD (pH = 7.4): 0.72997516
• Log P: 3.8261075
• Molar Refractivity: 83.9002 cm^3
• Polarizability: 32.924248 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%