2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-phenylacetic acid

• ChemBase ID: 276964
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO4/c25-22(26)21(15-8-2-1-3-9-15)24-23(27)28-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20-21H,14H2,(H,24,27)(H,25,26)
• InChIKey: PCJHOCNJLMFYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-phenylacetic acid
• IUPAC Traditional name: {[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(phenyl)acetic acid
• Synonyms: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-phenylacetic acid

Database IDs

• MDL Number: MFCD02094475
• PubChem SID: 164332874
• PubChem CID: 3702842

CALCULATED PROPERTIES

• Acid pKa: 3.7060661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.620036
• LogD (pH = 7.4): 1.1099627
• Log P: 4.4129825
• Molar Refractivity: 104.4411 cm^3
• Polarizability: 41.751896 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 4.634

Product Information

• Purity: 95%