4-[butyl(imino)oxo-$l^{6}-sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38896
• Molecular Formular: C23H28N2O5S
• Molecular Mass: 444.54382
• Monoisotopic Mass: 444.17189301
• SMILES: C(C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CS(=O)(=N)CCCC
• Canonical SMILES: CCCCS(=O)(=N)CCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H28N2O5S/c1-2-3-13-31(24,29)14-12-21(22(26)27)25-23(28)30-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21,24H,2-3,12-15H2,1H3,(H,25,28)(H,26,27)
• InChIKey: CXROORFJJGVDFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[butyl(imino)oxo-$l^{6}-sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: 4-[butyl(imino)oxo-$l^{6}-sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-DL-buthioninesulfoximine

Database IDs

• MDL Number: MFCD02682525
• PubChem SID: 161002203
• PubChem CID: 46737371

CALCULATED PROPERTIES

• Acid pKa: 3.83336
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0850238
• LogD (pH = 7.4): -0.40089896
• Log P: 2.3308523
• Molar Refractivity: 118.0872 cm^3
• Polarizability: 48.032917 Å^3
• Polar Surface Area: 116.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false