(2S)-3-(tert-butylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38919
• Molecular Formular: C22H25NO4S
• Molecular Mass: 399.5032
• Monoisotopic Mass: 399.15042929
• SMILES: [C@@H](CSC(C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CSC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H25NO4S/c1-22(2,3)28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1
• InChIKey: IXAYZHCPEYTWHW-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(tert-butylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(tert-butylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-S-t-butyl-D-cysteine

Database IDs

• CAS Number: 131766-22-8
• MDL Number: MFCD00077052
• PubChem SID: 161002226
• PubChem CID: 6992526

CALCULATED PROPERTIES

• Acid pKa: 3.8966813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.61461
• LogD (pH = 7.4): 1.0082014
• Log P: 4.223504
• Molar Refractivity: 110.9076 cm^3
• Polarizability: 44.426586 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false