(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2,4,6-trimethylphenyl)propanoic acid

• ChemBase ID: 809380
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(=O)([C@@H](Cc1c(cc(cc1C)C)C)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C17H25NO4/c1-10-7-11(2)13(12(3)8-10)9-14(15(19)20)18-16(21)22-17(4,5)6/h7-8,14H,9H2,1-6H3,(H,18,21)(H,19,20)/t14-/m1/s1
• InChIKey: UKMUYHBFWIEQLU-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2,4,6-trimethylphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(2,4,6-trimethylphenyl)propanoic acid
• Synonyms: (2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-3-(2,4,6-TRIMETHYLPHENYL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.273313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8604133
• LogD (pH = 7.4): 1.1277157
• Log P: 4.109977
• Molar Refractivity: 85.1129 cm^3
• Polarizability: 32.779224 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%