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

• ChemBase ID: 38686
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: C(C(C)C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCC(C(=O)O)C
• InChI: InChI=1S/C19H19NO4/c1-12(18(21)22)10-20-19(23)24-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17H,10-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: BMUDOYSTGJHGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpropanoic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpropanoic acid
• Synonyms: Fmoc-DL-beta-aminoisobutyric acid

Database IDs

• MDL Number: MFCD01863213
• PubChem SID: 161001993
• PubChem CID: 3637390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9323202
• LogD (pH = 7.4): 0.21911766
• Log P: 3.256552
• Molar Refractivity: 89.3571 cm^3
• Polarizability: 35.835766 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.1941414

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false