2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(thian-4-yl)acetic acid

• ChemBase ID: 813176
• Molecular Formular: C22H23NO4S
• Molecular Mass: 397.48732
• Monoisotopic Mass: 397.13477922
• SMILES: C(C(=O)O)(C1CCSCC1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC(C1CCSCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO4S/c24-21(25)20(14-9-11-28-12-10-14)23-22(26)27-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19-20H,9-13H2,(H,23,26)(H,24,25)
• InChIKey: NPKJCPWNBVSWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(thian-4-yl)acetic acid
• IUPAC Traditional name: {[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(thian-4-yl)acetic acid
• Synonyms: [(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-(TETRAHYDRO-THIOPYRAN-4-YL)-ACETIC ACID

Database IDs

• CAS Number: 443991-25-1

CALCULATED PROPERTIES

• Acid pKa: 3.8207448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.319608
• LogD (pH = 7.4): 0.74903727
• Log P: 4.00177
• Molar Refractivity: 109.0996 cm^3
• Polarizability: 43.69373 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%