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

• ChemBase ID: 297993
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](Cc1ccc(cc1)CO)C(=O)O
• Canonical SMILES: OCc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO5/c27-14-17-11-9-16(10-12-17)13-23(24(28)29)26-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23,27H,13-15H2,(H,26,30)(H,28,29)/t23-/m0/s1
• InChIKey: FXOZFJQSHVZWCN-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(hydroxymethyl)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(hydroxymethyl)phenyl]propanoic acid
• Synonyms: Fmoc-Tyr(Me)-OH; N-Fmoc-O-methyl-L-tyrosine; N-Fmoc-4-methoxy-L-phenylalanine; N-Fmoc-4-甲氧基-L-苯基丙氨酸

Database IDs

• CAS Number: 77128-72-4
• MDL Number: MFCD00153368
• PubChem SID: 180683524
• PubChem CID: 57416854

CALCULATED PROPERTIES

• Acid pKa: 3.7654753
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1987472
• LogD (pH = 7.4): 0.65639573
• Log P: 3.9342937
• Molar Refractivity: 116.012 cm^3
• Polarizability: 46.044518 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%