2-[(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)sulfanyl]acetic acid

• ChemBase ID: 39279
• Molecular Formular: C23H19NO4S
• Molecular Mass: 405.46626
• Monoisotopic Mass: 405.10347909
• SMILES: c1cc(ccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO4S/c25-22(26)14-29-16-11-9-15(10-12-16)24-23(27)28-13-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21H,13-14H2,(H,24,27)(H,25,26)
• InChIKey: WMZMXQSJFVQHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}phenyl)sulfanyl]acetic acid
• Synonyms: Fmoc-(4-aminophenylthio)acetic acid; N-FMOC-2-(4-aminophenylthio)acetic acid

Database IDs

• MDL Number: MFCD02682318
• PubChem SID: 161002586
• PubChem CID: 46737454

CALCULATED PROPERTIES

• Acid pKa: 3.538904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8567617
• LogD (pH = 7.4): 1.4476056
• Log P: 4.8110046
• Molar Refractivity: 114.5481 cm^3
• Polarizability: 44.782185 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

Product Information

• Purity: >95%