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

• ChemBase ID: 39275
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: c1(cccc(c1)CC(=O)O)CNC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)Cc1cccc(c1)CNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO4/c26-23(27)13-16-6-5-7-17(12-16)14-25-24(28)29-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,22H,13-15H2,(H,25,28)(H,26,27)
• InChIKey: YQDLUJIUWRFNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]acetic acid
• IUPAC Traditional name: [3-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]acetic acid
• Synonyms: Fmoc-(3-aminomethylphenyl)acetic acid

Database IDs

• CAS Number: 631915-50-9
• MDL Number: MFCD06656460
• PubChem SID: 161002582
• PubChem CID: 2756081

CALCULATED PROPERTIES

• Acid pKa: 3.9822445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8342552
• LogD (pH = 7.4): 1.1916256
• Log P: 4.3607907
• Molar Refractivity: 109.9188 cm^3
• Polarizability: 43.59387 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false