(2R)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,3-thiazolidine-2-carboxylic acid

• ChemBase ID: 39150
• Molecular Formular: C19H17NO4S
• Molecular Mass: 355.40758
• Monoisotopic Mass: 355.08782903
• SMILES: S1[C@@H](N(CC1)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1SCCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H17NO4S/c21-18(22)17-20(9-10-25-17)19(23)24-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,22)/t17-/m1/s1
• InChIKey: WVHICFRRDSXAJA-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,3-thiazolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-1,3-thiazolidine-2-carboxylic acid
• Synonyms: Fmoc-(S)-thiazolidine-2-carboxylic acid; Fmoc-(R)-thiazolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD02682343; MFCD02682345
• PubChem SID: 161002457
• PubChem CID: 45052329

CALCULATED PROPERTIES

• Acid pKa: 3.4758434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3962153
• LogD (pH = 7.4): 0.028641602
• Log P: 3.4111016
• Molar Refractivity: 95.1905 cm^3
• Polarizability: 38.178616 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false