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

• ChemBase ID: 268827
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: C(C(=O)O)(CNC(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCC(c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-9-11(12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: PZRXRMWHLUUHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67098-56-0
• MDL Number: MFCD03003692
• PubChem SID: 164324737
• PubChem CID: 2755992

CALCULATED PROPERTIES

• Acid pKa: 4.388232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1159734
• LogD (pH = 7.4): -0.6386214
• Log P: 2.2584248
• Molar Refractivity: 70.2453 cm^3
• Polarizability: 27.497082 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%; 95+%