(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(4-methoxyphenyl)butanoic acid

• ChemBase ID: 809532
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)OC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1ccc(cc1)CC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-13(14(18)19)10-7-11-5-8-12(21-4)9-6-11/h5-6,8-9,13H,7,10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m1/s1
• InChIKey: UKWBPYBMEMCURC-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(4-methoxyphenyl)butanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-(4-methoxyphenyl)butanoic acid
• Synonyms: (R)-2-TERT-BUTOXYCARBONYLAMINO-4-(4-METHOXY-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7409527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0973704
• LogD (pH = 7.4): -0.4318979
• Log P: 2.8566098
• Molar Refractivity: 81.0535 cm^3
• Polarizability: 31.872581 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%