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92264-99-8 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[(dimethoxyphosphoryl)oxy]phenyl}propanoic acid

ChemBase ID: 158290
Molecular Formular: C16H24NO8P
Molecular Mass: 389.337421
Monoisotopic Mass: 389.12395336
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(OC)OC)C(=O)O
Canonical SMILES:
COP(=O)(Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OC
InChI:
InChI=1S/C16H24NO8P/c1-16(2,3)24-15(20)17-13(14(18)19)10-11-6-8-12(9-7-11)25-26(21,22-4)23-5/h6-9,13H,10H2,1-5H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKey:
SPVKDJVZEGSJSS-ZDUSSCGKSA-N

Cite this record

CBID:158290 http://www.chembase.cn/molecule-158290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{4-[(dimethoxyphosphoryl)oxy]phenyl}propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(dimethoxyphosphoryl)oxy]phenyl}propanoic acid
Synonyms
Nα-Boc-O-(dimethylphospho)-L-tyrosine
Boc-Tyr(PO3Me2)-OH
Nα-Boc-O-(二甲基磷酸基)-L-酪氨酸
CAS Number
92264-99-8
MDL Number
MFCD00143865
Beilstein Number
3632773
PubChem SID
162252426
24844968
PubChem CID
7015731

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
00083 external link Add to cart Please log in.
Data Source Data ID
PubChem 7015731 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4955277  H Acceptors
H Donor LogD (pH = 5.5) 0.37222955 
LogD (pH = 7.4) -1.0085131  Log P 2.3682034 
Molar Refractivity 91.8077 cm3 Polarizability 36.697952 Å3
Polar Surface Area 120.39 Å2 Rotatable Bonds 10 
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% (HPLC) expand Show data source
Impurities
≤25 % (w/w) dioxane expand Show data source
Empirical Formula (Hill Notation)
C16H24NO8P expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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