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158171-14-3 molecular structure
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(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 and InChIs

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

Cite this record

CBID:298027 http://www.chembase.cn/molecule-298027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
158171-14-3
MDL Number
MFCD00797869
Beilstein Number
7060483
PubChem SID
180683558
PubChem CID
73995307

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 73995307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.958924  H Acceptors
H Donor LogD (pH = 5.5) -0.15427071 
LogD (pH = 7.4) -1.7637606  Log P 3.8905 
Molar Refractivity 119.5882 cm3 Polarizability 47.9925 Å3
Polar Surface Area 122.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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