(2S)-3-(3,4-dihydroxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 39038
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO6/c26-21-10-9-14(12-22(21)27)11-20(23(28)29)25-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-10,12,19-20,26-27H,11,13H2,(H,25,30)(H,28,29)/t20-/m0/s1
• InChIKey: NIJSCWCPASSJPI-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(3,4-dihydroxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(3,4-dihydroxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-3,4-dihydroxy-L-phenylalanine

Database IDs

• MDL Number: MFCD02682263
• PubChem SID: 161002345
• PubChem CID: 15734945

CALCULATED PROPERTIES

• Acid pKa: 3.4899929
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.0931497
• LogD (pH = 7.4): 0.710603
• Log P: 4.094513
• Molar Refractivity: 113.1579 cm^3
• Polarizability: 44.799416 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false