(4S)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 39148
• Molecular Formular: C25H21NO4S
• Molecular Mass: 431.50354
• Monoisotopic Mass: 431.11912916
• SMILES: S1C(N([C@H](C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2)c1ccccc1
• Canonical SMILES: OC(=O)[C@H]1CSC(N1C(=O)OCC1c2ccccc2c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C25H21NO4S/c27-24(28)22-15-31-23(16-8-2-1-3-9-16)26(22)25(29)30-14-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-23H,14-15H2,(H,27,28)/t22-,23?/m1/s1
• InChIKey: ZVVZCIYXWWJGCS-WTQRLHSKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
• Synonyms: Fmoc-(4S,2RS)-2-phenylthiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02682339
• PubChem SID: 161002455
• PubChem CID: 45934223

CALCULATED PROPERTIES

• Acid pKa: 3.7231646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4189153
• LogD (pH = 7.4): 1.8993498
• Log P: 5.1953416
• Molar Refractivity: 119.4733 cm^3
• Polarizability: 47.773224 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false