2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(thiophen-3-yl)acetic acid

• ChemBase ID: 813193
• Molecular Formular: C21H17NO4S
• Molecular Mass: 379.42898
• Monoisotopic Mass: 379.08782903
• SMILES: C(C(=O)O)(c1cscc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(NC(c1ccsc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H17NO4S/c23-20(24)19(13-9-10-27-12-13)22-21(25)26-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,12,18-19H,11H2,(H,22,25)(H,23,24)
• InChIKey: RXQJSFSUCQXAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-(thiophen-3-yl)acetic acid
• IUPAC Traditional name: {[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(thiophen-3-yl)acetic acid
• Synonyms: N-FMOC-AMINO-(3-THIENYL)ACETIC ACID

Database IDs

• CAS Number: 372143-96-9

CALCULATED PROPERTIES

• Acid pKa: 4.060264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7417083
• LogD (pH = 7.4): 1.0699334
• Log P: 4.193424
• Molar Refractivity: 101.5469 cm^3
• Polarizability: 40.393066 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%