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

• ChemBase ID: 284799
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C(C(NC(=O)OC(C)(C)C)c1ccccc1)(C(=O)O)C
• Canonical SMILES: CC(C(c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C15H21NO4/c1-10(13(17)18)12(11-8-6-5-7-9-11)16-14(19)20-15(2,3)4/h5-10,12H,1-4H3,(H,16,19)(H,17,18)
• InChIKey: RPHRJSPXJCPPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03003711
• PubChem SID: 180670330
• PubChem CID: 56828048

CALCULATED PROPERTIES

• Acid pKa: 4.4971237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8661427
• LogD (pH = 7.4): 0.09755536
• Log P: 2.908861
• Molar Refractivity: 74.4331 cm^3
• Polarizability: 29.33102 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 2.74

Product Information

• Purity: 95%