2-{[(9H-fluoren-9-ylmethoxy)carbonyl][(2-hydroxy-4-methoxyphenyl)methyl]amino}acetic acid

• ChemBase ID: 38705
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: N(CC(=O)O)(C(=O)OCC1c2c(c3c1cccc3)cccc2)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)CN(C(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C25H23NO6/c1-31-17-11-10-16(23(27)12-17)13-26(14-24(28)29)25(30)32-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-12,22,27H,13-15H2,1H3,(H,28,29)
• InChIKey: SFNQJVQTVYXPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl][(2-hydroxy-4-methoxyphenyl)methyl]amino}acetic acid
• IUPAC Traditional name: {[(9H-fluoren-9-ylmethoxy)carbonyl][(2-hydroxy-4-methoxyphenyl)methyl]amino}acetic acid
• Synonyms: Fmoc-N-(Hmb)-Gly-OH

Database IDs

• MDL Number: MFCD06796005
• PubChem SID: 161002012
• PubChem CID: 39847165

CALCULATED PROPERTIES

• Acid pKa: 3.4556777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.929135
• LogD (pH = 7.4): 0.5683149
• Log P: 3.9634655
• Molar Refractivity: 118.0366 cm^3
• Polarizability: 46.708202 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false