3-{[(benzyloxy)carbonyl]amino}-3-(4-methylphenyl)propanoic acid

• ChemBase ID: 42668
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)C)OCc1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)16(11-17(20)21)19-18(22)23-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)
• InChIKey: WBZAYRKYQNSAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(benzyloxy)carbonyl]amino}-3-(4-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-{[(benzyloxy)carbonyl]amino}-3-(4-methylphenyl)propanoic acid
• Synonyms: 3-{[(Benzyloxy)carbonyl]amino}-3-(4-methylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD03001314
• PubChem SID: 162047431
• PubChem CID: 2764543

CALCULATED PROPERTIES

• Acid pKa: 4.2993855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.324691
• LogD (pH = 7.4): 0.58636856
• Log P: 3.5498097
• Molar Refractivity: 85.7068 cm^3
• Polarizability: 33.30368 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%