2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)acetic acid

• ChemBase ID: 39273
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: c1cccc(c1NC(=O)OCC1c2c(c3c1cccc3)cccc2)CC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO4/c25-22(26)13-15-7-1-6-12-21(15)24-23(27)28-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20H,13-14H2,(H,24,27)(H,25,26)
• InChIKey: LFLJMIMQXJBATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)acetic acid
• IUPAC Traditional name: (2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)acetic acid
• Synonyms: Fmoc-(2-aminophenyl)acetic acid

Database IDs

• MDL Number: MFCD09750483
• PubChem SID: 161002580
• PubChem CID: 46737452

CALCULATED PROPERTIES

• Acid pKa: 3.8656378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0150547
• LogD (pH = 7.4): 1.4228802
• Log P: 4.6538863
• Molar Refractivity: 106.8646 cm^3
• Polarizability: 41.73887 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%