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

• ChemBase ID: 809427
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)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
• InChI: InChI=1S/C18H27NO4/c1-12(2)14-9-6-13(7-10-14)8-11-15(16(20)21)19-17(22)23-18(3,4)5/h6-7,9-10,12,15H,8,11H2,1-5H3,(H,19,22)(H,20,21)/t15-/m1/s1
• InChIKey: YYFKYYBTXFNBEF-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.9523277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7039886
• LogD (pH = 7.4): 1.0735183
• Log P: 4.25929
• Molar Refractivity: 88.7811 cm^3
• Polarizability: 34.766727 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%