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

• ChemBase ID: 809434
• Molecular Formular: C19H29NO4
• Molecular Mass: 335.43786
• Monoisotopic Mass: 335.20965841
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)C(C)(C)C)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H29NO4/c1-18(2,3)14-10-7-13(8-11-14)9-12-15(16(21)22)20-17(23)24-19(4,5)6/h7-8,10-11,15H,9,12H2,1-6H3,(H,20,23)(H,21,22)/t15-/m1/s1
• InChIKey: FNZQDUZTQJZIOZ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(4-tert-butylphenyl)butanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-(4-tert-butylphenyl)butanoic acid
• Synonyms: (R)-2-TERT-BUTOXYCARBONYLAMINO-4-(4-TERT-BUTYL-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8492773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.904719
• LogD (pH = 7.4): 1.3202801
• Log P: 4.559337
• Molar Refractivity: 93.2562 cm^3
• Polarizability: 36.604366 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%