4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoic acid

• ChemBase ID: 39203
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: C(C(CNC(=O)OCC1c2c(c3c1cccc3)cccc2)O)C(=O)O
• Canonical SMILES: OC(CC(=O)O)CNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H19NO5/c21-12(9-18(22)23)10-20-19(24)25-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17,21H,9-11H2,(H,20,24)(H,22,23)
• InChIKey: KAVHFNYDXGWPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoic acid
• IUPAC Traditional name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxybutanoic acid
• Synonyms: Fmoc-4-amino-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD02682575
• PubChem SID: 161002510
• PubChem CID: 46737427

CALCULATED PROPERTIES

• Acid pKa: 3.8892703
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.46719185
• LogD (pH = 7.4): -1.1358709
• Log P: 2.0832307
• Molar Refractivity: 90.7451 cm^3
• Polarizability: 36.458607 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false