(2R)-3-{[(tert-butoxy)carbonyl]amino}-2-[(3-methoxyphenyl)methyl]propanoic acid

• ChemBase ID: 809900
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: C(=O)([C@H](Cc1cc(ccc1)OC)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: COc1cccc(c1)C[C@@H](C(=O)O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-10-12(14(18)19)8-11-6-5-7-13(9-11)21-4/h5-7,9,12H,8,10H2,1-4H3,(H,17,20)(H,18,19)/t12-/m1/s1
• InChIKey: SUANLYCZPPNHCZ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-{[(tert-butoxy)carbonyl]amino}-2-[(3-methoxyphenyl)methyl]propanoic acid
• IUPAC Traditional name: (2R)-3-[(tert-butoxycarbonyl)amino]-2-[(3-methoxyphenyl)methyl]propanoic acid
• Synonyms: (R)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(3-METHOXY-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.3020935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.322738
• LogD (pH = 7.4): -0.4161462
• Log P: 2.5453222
• Molar Refractivity: 81.3095 cm^3
• Polarizability: 31.8725 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%