4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)thiane-4-carboxylic acid

• ChemBase ID: 38503
• Molecular Formular: C21H21NO4S
• Molecular Mass: 383.46074
• Monoisotopic Mass: 383.11912916
• SMILES: C1CSCCC1(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC1(CCSCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4S/c23-19(24)21(9-11-27-12-10-21)22-20(25)26-13-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18H,9-13H2,(H,22,25)(H,23,24)
• InChIKey: KEJAASWNXTXYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)thiane-4-carboxylic acid; 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}thiane-4-carboxylic acid
• IUPAC Traditional name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}thiane-4-carboxylic acid
• Synonyms: 4-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-TETRAHYDRO-THIOPYRAN-4-CARBOXYLIC ACID; Fmoc-4-amino-tetrahydrothiopyran-4-carboxylic acid

Database IDs

• CAS Number: 368866-35-7
• MDL Number: MFCD02683143
• PubChem SID: 161001810
• PubChem CID: 1268218

CALCULATED PROPERTIES

• Acid pKa: 3.7231946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7809628
• LogD (pH = 7.4): 0.26138064
• Log P: 3.5573602
• Molar Refractivity: 104.5761 cm^3
• Polarizability: 41.85167 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%