2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 797425
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: C(=O)(C(C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(NC(C(=O)O)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: QWXZOFZKSQXPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 2-((((9H-Fluoren-9-yl)Methoxy)carbonyl)aMino)propanoic acid

Database IDs

• CAS Number: 35661-38-2

CALCULATED PROPERTIES

• Acid pKa: 3.7422893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2873689
• LogD (pH = 7.4): -0.24262114
• Log P: 3.0453172
• Molar Refractivity: 84.5771 cm^3
• Polarizability: 33.993576 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%