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

• ChemBase ID: 816314
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: N([C@@H](Cc1cc(c(cc1)OC)OC)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: COc1cc(ccc1OC)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(14(18)19)8-10-6-7-12(21-4)13(9-10)22-5/h6-7,9,11H,8H2,1-5H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: ADWMFTMMXMHMHB-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3,4-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
• Synonyms: BOC-3,4-DIMETHOXY-L-PHENYLALANINE

Database IDs

• CAS Number: 127095-97-0

CALCULATED PROPERTIES

• Acid pKa: 3.669435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42603806
• LogD (pH = 7.4): -1.0631602
• Log P: 2.25437
• Molar Refractivity: 82.9157 cm^3
• Polarizability: 32.58787 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%