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

• ChemBase ID: 39199
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: C(C(CC)O)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• InChI: InChI=1S/C20H21NO5/c1-2-17(22)18(19(23)24)21-20(25)26-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16-18,22H,2,11H2,1H3,(H,21,25)(H,23,24)
• InChIKey: VSKJOSVYDOHRGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxypentanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-hydroxypentanoic acid
• Synonyms: Fmoc-2-amino-3-hydroxypentanoic acid

Database IDs

• MDL Number: MFCD02682590
• PubChem SID: 161002506
• PubChem CID: 17965031

CALCULATED PROPERTIES

• Acid pKa: 3.7226636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1605943
• LogD (pH = 7.4): -0.35869572
• Log P: 2.9375045
• Molar Refractivity: 95.0636 cm^3
• Polarizability: 38.29855 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false