(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-methoxyphenyl)propanoic acid

• ChemBase ID: 809285
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: N([C@H](Cc1c(cccc1)OC)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: COc1ccccc1C[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-11(13(17)18)9-10-7-5-6-8-12(10)20-4/h5-8,11H,9H2,1-4H3,(H,16,19)(H,17,18)/t11-/m1/s1
• InChIKey: QMHKMTAKTUUKEK-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-methoxyphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(2-methoxyphenyl)propanoic acid
• Synonyms: BOC-2-METHOXY-D-PHENYLALANINE

Database IDs

• CAS Number: 170642-26-9

CALCULATED PROPERTIES

• Acid pKa: 3.8347404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7433915
• LogD (pH = 7.4): -0.8340421
• Log P: 2.4120412
• Molar Refractivity: 76.4525 cm^3
• Polarizability: 30.040474 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%