3-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid

• ChemBase ID: 248232
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)N(CCC(=O)O)C
• Canonical SMILES: OC(=O)CCN(C(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C19H19NO4/c1-20(11-10-18(21)22)19(23)24-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17H,10-12H2,1H3,(H,21,22)
• InChIKey: QZUDWCRKKTVLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01861327
• PubChem SID: 164304142
• PubChem CID: 15287823

CALCULATED PROPERTIES

• Acid pKa: 4.2388177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6552225
• LogD (pH = 7.4): -0.069430776
• Log P: 2.9372416
• Molar Refractivity: 89.6793 cm^3
• Polarizability: 35.835766 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.856

Product Information

• Purity: 95%