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

• ChemBase ID: 276963
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)N(C(C(=O)O)C)C
• Canonical SMILES: OC(=O)C(N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C
• InChI: InChI=1S/C19H19NO4/c1-12(18(21)22)20(2)19(23)24-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17H,11H2,1-2H3,(H,21,22)
• InChIKey: JOFHWKQIQLPZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18263130
• PubChem SID: 164332873
• PubChem CID: 3912665

CALCULATED PROPERTIES

• Acid pKa: 3.8023465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5690639
• LogD (pH = 7.4): 0.0076897517
• Log P: 3.2689931
• Molar Refractivity: 89.4738 cm^3
• Polarizability: 35.835766 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 4.119

Product Information

• Purity: 95%