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

• ChemBase ID: 158268
• Molecular Formular: C24H22NO8P
• Molecular Mass: 483.407141
• Monoisotopic Mass: 483.1083033
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)OP(=O)(O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H22NO8P/c26-23(27)22(13-15-9-11-16(12-10-15)33-34(29,30)31)25-24(28)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,25,28)(H,26,27)(H2,29,30,31)/t22-/m0/s1
• InChIKey: AMXUJIHSMANWDW-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(phosphonooxy)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(phosphonooxy)phenyl]propanoic acid
• Synonyms: Fmoc-Tyr(PO3H2)-OH; Nα-Fmoc-O-phospho-L-tyrosine; Nα-芴甲氧羰基-O-磷酸基-L-酪氨酸

Database IDs

• CAS Number: 147762-53-6
• MDL Number: MFCD00235902
• Beilstein Number: 6674324
• PubChem SID: 24844977; 162252404
• PubChem CID: 10917854

CALCULATED PROPERTIES

• Acid pKa: 1.7794073
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.55921346
• LogD (pH = 7.4): -2.6363826
• Log P: 3.744213
• Molar Refractivity: 122.0499 cm^3
• Polarizability: 48.471447 Å^3
• Polar Surface Area: 142.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C24H22NO8P