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

• ChemBase ID: 809287
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: N([C@H](Cc1cc(ccc1)OC)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: COc1cccc(c1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)9-10-6-5-7-11(8-10)20-4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1
• InChIKey: GOHDMZILHKRUGN-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261380-37-4

CALCULATED PROPERTIES

• Acid pKa: 3.8335624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7422543
• LogD (pH = 7.4): -0.8346061
• Log P: 2.4120412
• Molar Refractivity: 76.4525 cm^3
• Polarizability: 30.040342 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%