4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid

• ChemBase ID: 276975
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(CCC(=O)O)(C)C
• Canonical SMILES: OC(=O)CCC(NC(=O)OCC1c2ccccc2c2c1cccc2)(C)C
• InChI: InChI=1S/C21H23NO4/c1-21(2,12-11-19(23)24)22-20(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18H,11-13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: RDLJKFZZRXLVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid
• IUPAC Traditional name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid
• Synonyms: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD18328458
• PubChem SID: 164332885
• PubChem CID: 58382118

CALCULATED PROPERTIES

• Acid pKa: 4.2503204
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4281962
• LogD (pH = 7.4): 0.70078367
• Log P: 3.6993785
• Molar Refractivity: 98.5946 cm^3
• Polarizability: 39.52138 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 4.284

Product Information

• Purity: 95%