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

• ChemBase ID: 83909
• Molecular Formular: C22H23NO4S
• Molecular Mass: 397.48732
• Monoisotopic Mass: 397.13477922
• SMILES: S1CCC(CC(=O)O)(NC(=O)OCC2c3c(cccc3)c3c2cccc3)CC1
• Canonical SMILES: OC(=O)CC1(CCSCC1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO4S/c24-20(25)13-22(9-11-28-12-10-22)23-21(26)27-14-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,23,26)(H,24,25)
• InChIKey: MOZSRIGQQHPMTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}thian-4-yl)acetic acid
• IUPAC Traditional name: (4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}thian-4-yl)acetic acid
• Synonyms: (9H-Fluoren-9-yl)methyl [4-(carboxymethyl)tetrahydro-2H-thiopyran-4-yl]carbamate; 4-Amino-4-(carboxymethyl)tetrahydro-2H-thiopyran, N-FMOC protected; [4-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)tetrahydro-2H-thiopyran-4-yl]acetic acid

Database IDs

• CAS Number: 946727-62-4
• MDL Number: MFCD09264207
• PubChem SID: 162071025
• PubChem CID: 17040197

CALCULATED PROPERTIES

• Acid pKa: 4.2651114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.232726
• LogD (pH = 7.4): 0.5018786
• Log P: 3.4899945
• Molar Refractivity: 109.1253 cm^3
• Polarizability: 43.693764 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold