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

• ChemBase ID: 38920
• 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-/m0/s1
• InChIKey: IXAYZHCPEYTWHW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(tert-butylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-(tert-butylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Nα-Fmoc-S-tert-butyl-L-cysteine; Fmoc-Cys(tBu)-OH; Fmoc-S-t-butyl-L-cysteine; Nα-(9-芴甲氧羰基)-S-叔丁基-L-半胱氨酸

Database IDs

• CAS Number: 67436-13-9
• MDL Number: MFCD00037130
• Beilstein Number: 4577031
• PubChem SID: 24871087; 161002227
• PubChem CID: 7009544

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
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C22H25NO4S

DETAILS

Sigma Aldrich - 47516

Packaging
5 g in poly bottle