(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-methyl-3-phenylpropanoic acid

• ChemBase ID: 39000
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1ccc(cc1)C[C@@](C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@](Cc1ccccc1)(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H21NO4/c1-14(2,3)20-13(19)16-15(4,12(17)18)10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18)/t15-/m0/s1
• InChIKey: FAXPKABRZLISKX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-methyl-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-2-methyl-3-phenylpropanoic acid
• Synonyms: Boc-alpha-methyl-L-phenylalanine

Database IDs

• MDL Number: MFCD02682284
• PubChem SID: 161002307
• PubChem CID: 2762287

CALCULATED PROPERTIES

• Acid pKa: 4.0657563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5560169
• LogD (pH = 7.4): -0.11766999
• Log P: 3.0024784
• Molar Refractivity: 74.7026 cm^3
• Polarizability: 29.333433 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false