4-(butylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38895
• Molecular Formular: C23H27NO4S
• Molecular Mass: 413.52978
• Monoisotopic Mass: 413.16607935
• SMILES: C(C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CSCCCC
• Canonical SMILES: CCCCSCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H27NO4S/c1-2-3-13-29-14-12-21(22(25)26)24-23(27)28-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,2-3,12-15H2,1H3,(H,24,27)(H,25,26)
• InChIKey: DWKYMIMIHMHMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: 4-(butylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-DL-buthionine

Database IDs

• MDL Number: MFCD12547718
• PubChem SID: 161002202
• PubChem CID: 22569050

CALCULATED PROPERTIES

• Acid pKa: 3.9562464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.365335
• LogD (pH = 7.4): 1.7332407
• Log P: 4.9168663
• Molar Refractivity: 115.5886 cm^3
• Polarizability: 46.267056 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false