(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(3-hydroxyphenyl)butanoic acid

• ChemBase ID: 809510
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: C(=O)([C@@H](CCc1cc(ccc1)O)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CCc1cccc(c1)O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)16-12(13(18)19)8-7-10-5-4-6-11(17)9-10/h4-6,9,12,17H,7-8H2,1-3H3,(H,16,20)(H,18,19)/t12-/m1/s1
• InChIKey: DKZIQDMEVGHGHW-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(3-hydroxyphenyl)butanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-(3-hydroxyphenyl)butanoic acid
• Synonyms: (R)-2-TERT-BUTOXYCARBONYLAMINO-4-(3-HYDROXY-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8483498
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0551568
• LogD (pH = 7.4): -0.53248847
• Log P: 2.7107158
• Molar Refractivity: 76.5712 cm^3
• Polarizability: 29.971725 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%