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

• ChemBase ID: 807681
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: C(=O)(C[C@H](c1c(cc(cc1)OC)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1ccc(c(c1)OC)[C@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-12(9-14(18)19)11-7-6-10(21-4)8-13(11)22-5/h6-8,12H,9H2,1-5H3,(H,17,20)(H,18,19)/t12-/m1/s1
• InChIKey: DDFZMHHCOKSNKR-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-(2,4-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (3R)-3-[(tert-butoxycarbonyl)amino]-3-(2,4-dimethoxyphenyl)propanoic acid
• Synonyms: (R)-3-TERT-BUTOXYCARBONYLAMINO-3-(2,4-DIMETHOXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0942364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6312879
• LogD (pH = 7.4): -1.052021
• Log P: 2.0505323
• Molar Refractivity: 82.785 cm^3
• Polarizability: 32.58431 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%