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

• ChemBase ID: 276142
• Molecular Formular: C17H17NO5
• Molecular Mass: 315.32058
• Monoisotopic Mass: 315.11067265
• SMILES: C(=O)(NC(C(=O)O)Cc1ccc(cc1)O)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccc(cc1)O)OCc1ccccc1
• InChI: InChI=1S/C17H17NO5/c19-14-8-6-12(7-9-14)10-15(16(20)21)18-17(22)23-11-13-4-2-1-3-5-13/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)
• InChIKey: MCRMUCXATQAAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: 2-{[(benzyloxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD00394199
• PubChem SID: 164332052
• PubChem CID: 98199

CALCULATED PROPERTIES

• Acid pKa: 3.6424954
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.082272
• LogD (pH = 7.4): -0.3944529
• Log P: 2.9366605
• Molar Refractivity: 82.7772 cm^3
• Polarizability: 32.17228 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%