(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4,5-trimethoxyphenyl)propanoic acid

• ChemBase ID: 809399
• Molecular Formular: C17H25NO7
• Molecular Mass: 355.3829
• Monoisotopic Mass: 355.16310215
• SMILES: C(=O)([C@@H](Cc1cc(c(c(c1)OC)OC)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1cc(C[C@H](C(=O)O)NC(=O)OC(C)(C)C)cc(c1OC)OC
• InChI: InChI=1S/C17H25NO7/c1-17(2,3)25-16(21)18-11(15(19)20)7-10-8-12(22-4)14(24-6)13(9-10)23-5/h8-9,11H,7H2,1-6H3,(H,18,21)(H,19,20)/t11-/m1/s1
• InChIKey: ZVGAWGZORXNQJF-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4,5-trimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(3,4,5-trimethoxyphenyl)propanoic acid
• Synonyms: (2R)-2-[(TERT-BUTOXY)CARBONYLAMINO]-3-(3,4,5-TRIMETHOXYPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 82317-85-9

CALCULATED PROPERTIES

• Acid pKa: 3.5388525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.14240614
• LogD (pH = 7.4): -1.266716
• Log P: 2.0966988
• Molar Refractivity: 89.3789 cm^3
• Polarizability: 35.1389 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%