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90013-45-9 molecular structure
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(2S)-3-{[bis(benzyloxy)phosphoryl]oxy}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 158258
Molecular Formular: C22H28NO8P
Molecular Mass: 465.433381
Monoisotopic Mass: 465.15525349
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)[C@@H](NC(=O)OC(C)(C)C)COP(=O)(OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C22H28NO8P/c1-22(2,3)31-21(26)23-19(20(24)25)16-30-32(27,28-14-17-10-6-4-7-11-17)29-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
InChIKey:
KZUUIAQQHXTYFI-IBGZPJMESA-N

Cite this record

CBID:158258 http://www.chembase.cn/molecule-158258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-{[bis(benzyloxy)phosphoryl]oxy}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-[(dibenzyloxyphosphoryl)oxy]propanoic acid
Synonyms
Nα-Boc-O-(dibenzylphospho)-L-serine
Boc-Ser(PO3Bzl2)-OH
Nα-Boc-O-(二苄基磷酸基)-L-丝氨酸
CAS Number
90013-45-9
MDL Number
MFCD00080284
Beilstein Number
4278166
PubChem SID
24845514
162252394
PubChem CID
14827484

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
03581 external link Add to cart Please log in.
Data Source Data ID
PubChem 14827484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.672656  H Acceptors
H Donor LogD (pH = 5.5) 2.122557 
LogD (pH = 7.4) 0.631494  Log P 3.9477777 
Molar Refractivity 115.9767 cm3 Polarizability 46.20456 Å3
Polar Surface Area 120.39 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C22H28NO8P expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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