2-{[(tert-butoxy)carbonyl]amino}-3,3-diphenylpropanoic acid

• ChemBase ID: 51147
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: C(NC(=O)OC(C)(C)C)(C(=O)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C(C(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-17(18(22)23)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3,(H,21,24)(H,22,23)
• InChIKey: TYJDOLCFYZSNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3,3-diphenylpropanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3,3-diphenylpropanoic acid
• Synonyms: BOC-DL-3,3-diphenylalanine

Database IDs

• CAS Number: 119363-63-2
• MDL Number: MFCD00797562
• PubChem SID: 162055910
• PubChem CID: 3487654

CALCULATED PROPERTIES

• Acid pKa: 4.075593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6314342
• LogD (pH = 7.4): 0.9543684
• Log P: 4.068489
• Molar Refractivity: 94.5559 cm^3
• Polarizability: 37.063004 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%