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

• ChemBase ID: 811400
• Molecular Formular: C17H25NO7
• Molecular Mass: 355.3829
• Monoisotopic Mass: 355.16310215
• SMILES: C(=O)(C[C@H](c1c(c(c(cc1)OC)OC)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1ccc(c(c1OC)OC)[C@H](NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C17H25NO7/c1-17(2,3)25-16(21)18-11(9-13(19)20)10-7-8-12(22-4)15(24-6)14(10)23-5/h7-8,11H,9H2,1-6H3,(H,18,21)(H,19,20)/t11-/m1/s1
• InChIKey: MPIZGBBADRFNOT-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.9774046
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3616739
• LogD (pH = 7.4): -1.2790257
• Log P: 1.892861
• Molar Refractivity: 89.2482 cm^3
• Polarizability: 35.136806 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%