2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid

• ChemBase ID: 236844
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(NC(C(=O)O)c1ccccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-10(11(15)16)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: HOBFSNNENNQQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](phenyl)acetic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetic acid

Database IDs

• MDL Number: MFCD00971063
• PubChem SID: 164292754
• PubChem CID: 571805

CALCULATED PROPERTIES

• Acid pKa: 3.8946092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6701596
• LogD (pH = 7.4): -0.9353169
• Log P: 2.2810512
• Molar Refractivity: 65.2343 cm^3
• Polarizability: 25.661938 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.35

Product Information

• Purity: 95%