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

• ChemBase ID: 38912
• Molecular Formular: C25H23NO4S
• Molecular Mass: 433.51942
• Monoisotopic Mass: 433.13477922
• SMILES: C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)SCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO4S/c27-24(28)23(16-31-15-17-8-2-1-3-9-17)26-25(29)30-14-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m0/s1
• InChIKey: AKXYVGAAQGLAMD-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-S-benzyl-L-cysteine

Database IDs

• CAS Number: 53298-33-2
• MDL Number: MFCD00065633
• PubChem SID: 161002219
• PubChem CID: 11750859

CALCULATED PROPERTIES

• Acid pKa: 3.8334975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4317238
• LogD (pH = 7.4): 1.8548951
• Log P: 5.1015735
• Molar Refractivity: 121.6162 cm^3
• Polarizability: 48.502308 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false