3-{[(tert-butoxy)carbonyl]amino}-5-phenylpentanoic acid

• ChemBase ID: 811297
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(CC(CCc1ccccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CC(NC(=O)OC(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(11-14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: MYWZFJXOLAXENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-5-phenylpentanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-5-phenylpentanoic acid
• Synonyms: 3-TERT-BUTOXYCARBONYLAMINO-5-PHENYL-PENTANOIC ACID

Database IDs

• CAS Number: 955314-80-4

CALCULATED PROPERTIES

• Acid pKa: 4.621038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.167212
• LogD (pH = 7.4): 0.39042625
• Log P: 3.0991046
• Molar Refractivity: 79.2146 cm^3
• Polarizability: 31.16966 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%