(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(9H-fluoren-9-ylmethyl)sulfanyl]propanoic acid

• ChemBase ID: 287098
• Molecular Formular: C22H25NO4S
• Molecular Mass: 399.5032
• Monoisotopic Mass: 399.15042929
• SMILES: O=C(O)[C@@H](NC(=O)OC(C)(C)C)CSCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CSCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H25NO4S/c1-22(2,3)27-21(26)23-19(20(24)25)13-28-12-18-16-10-6-4-8-14(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: AIZZGGDXFGAYMR-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(9H-fluoren-9-ylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-[(9H-fluoren-9-ylmethyl)sulfanyl]propanoic acid
• Synonyms: Boc-Cys(Fm)-OH

Database IDs

• CAS Number: 84888-35-7
• PubChem SID: 180672629
• PubChem CID: 7018742

CALCULATED PROPERTIES

• Acid pKa: 4.05192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9713578
• LogD (pH = 7.4): 1.3025231
• Log P: 4.43106
• Molar Refractivity: 110.8092 cm^3
• Polarizability: 44.347878 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%