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

• ChemBase ID: 816165
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: N([C@@H](Cc1c(cccc1)C)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1C
• InChI: InChI=1S/C15H21NO4/c1-10-7-5-6-8-11(10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: PCGOCPOJLMLJAR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-methylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(2-methylphenyl)propanoic acid
• Synonyms: BOC-L-2-METHYLPHENYLALANINE

Database IDs

• CAS Number: 114873-05-1

CALCULATED PROPERTIES

• Acid pKa: 4.138324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7059132
• LogD (pH = 7.4): 0.008675643
• Log P: 3.083134
• Molar Refractivity: 75.0305 cm^3
• Polarizability: 29.258354 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%