2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoic acid

• ChemBase ID: 251099
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)C(C)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: UGNIYGNGCNXHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoic acid
• Synonyms: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD00474430
• PubChem SID: 164307009
• PubChem CID: 100115

CALCULATED PROPERTIES

• Acid pKa: 3.8553767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.28408
• LogD (pH = 7.4): 0.69673896
• Log P: 3.9328122
• Molar Refractivity: 93.5727 cm^3
• Polarizability: 37.678387 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 4.604

Product Information

• Purity: 95%