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

• ChemBase ID: 39043
• Molecular Formular: C24H22N2O5
• Molecular Mass: 418.44188
• Monoisotopic Mass: 418.15287181
• SMILES: c1(c(cc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)N)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(c(c1)N)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H22N2O5/c25-20-11-14(9-10-22(20)27)12-21(23(28)29)26-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21,27H,12-13,25H2,(H,26,30)(H,28,29)/t21-/m0/s1
• InChIKey: DNIZNEVDYHGUPY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02682255
• PubChem SID: 161002350
• PubChem CID: 11611445

CALCULATED PROPERTIES

• Acid pKa: 3.238447
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8283205
• LogD (pH = 7.4): 0.31233945
• Log P: 2.5642393
• Molar Refractivity: 115.8774 cm^3
• Polarizability: 45.33338 Å^3
• Polar Surface Area: 121.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false