(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[hydroxy(phenyl)phosphoryl]oxy}propanoic acid; formaldehyde

• ChemBase ID: 298027
• Molecular Formular: C25H24NO8P
• Molecular Mass: 497.433721
• Monoisotopic Mass: 497.12395336
• SMILES: C=O.c1ccc(cc1)P(=O)(O)OC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)COP(=O)(c1ccccc1)O)OCC1c2ccccc2c2c1cccc2.C=O
• InChI: InChI=1S/C24H22NO7P.CH2O/c26-23(27)22(15-32-33(29,30)16-8-2-1-3-9-16)25-24(28)31-14-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21;1-2/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)(H,29,30);1H2/t22-;/m0./s1
• InChIKey: XJGMRRNXXCFKNT-FTBISJDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[hydroxy(phenyl)phosphoryl]oxy}propanoic acid; formaldehyde
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[hydroxy(phenyl)phosphoryl]oxy}propanoic acid; formaldehyde
• Synonyms: Fmoc-Ser(PO3BzlH)-OH; O-Benzylphospho-N-Fmoc-L-serine; O-苯甲基磷酸酯-N-Fmoc-L-丝氨酸

Database IDs

• CAS Number: 158171-14-3
• MDL Number: MFCD00797869
• Beilstein Number: 7060483
• PubChem SID: 180683558
• PubChem CID: 73995307

CALCULATED PROPERTIES

• Acid pKa: 1.958924
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.15427071
• LogD (pH = 7.4): -1.7637606
• Log P: 3.8905
• Molar Refractivity: 119.5882 cm^3
• Polarizability: 47.9925 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%