(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(2,5-dimethoxyphenyl)propanoic acid

• ChemBase ID: 807686
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: C(=O)(C[C@@H](c1c(ccc(c1)OC)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1ccc(c(c1)[C@@H](NC(=O)OC(C)(C)C)CC(=O)O)OC
• InChI: InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-12(9-14(18)19)11-8-10(21-4)6-7-13(11)22-5/h6-8,12H,9H2,1-5H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: XTYVOXNUSUJMOF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(2,5-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(2,5-dimethoxyphenyl)propanoic acid
• Synonyms: (S)-3-TERT-BUTOXYCARBONYLAMINO-3-(2,5-DIMETHOXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0871015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.62447417
• LogD (pH = 7.4): -1.0564703
• Log P: 2.0505323
• Molar Refractivity: 82.785 cm^3
• Polarizability: 32.583443 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%