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15260-10-3 molecular structure
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(2S,3R)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid

ChemBase ID: 131826
Molecular Formular: C16H23NO5
Molecular Mass: 309.35752
Monoisotopic Mass: 309.15762284
SMILES and InChIs

SMILES:
C[C@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
Canonical SMILES:
C[C@H]([C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
InChI:
InChI=1S/C16H23NO5/c1-11(21-10-12-8-6-5-7-9-12)13(14(18)19)17-15(20)22-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11-,13+/m1/s1
InChIKey:
CTXPLTPDOISPTE-YPMHNXCESA-N

Cite this record

CBID:131826 http://www.chembase.cn/molecule-131826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
IUPAC Traditional name
(2S,3R)-3-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]butanoic acid
Synonyms
N-(tert-Butoxycarbonyl)-O-benzyl-L-threonine
Boc-O-benzyl-L-threonine
Boc-Thr(Bzl)-OH
Boc-Thr(Bzl)-OH
N-tert-Butoxycarbonyl-O-benzyl-L-threonine
N-Boc-O-benzyl-L-threonine
N-(叔丁氧羰基)-O-苄基-L-苏氨酸
Boc-O-苄基-L-苏氨酸
N-Boc-O-苄基-L-苏氨酸
CAS Number
15260-10-3
EC Number
239-304-5
MDL Number
MFCD00066062
Beilstein Number
3065591
PubChem SID
24849401
162226103
PubChem CID
1549483

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1549483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9725106  H Acceptors
H Donor LogD (pH = 5.5) 1.1147594 
LogD (pH = 7.4) -0.5239739  Log P 2.6506507 
Molar Refractivity 80.6966 cm3 Polarizability 31.88521 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112-114 °C(lit.) expand Show data source
112-117 °C expand Show data source
115-116°C expand Show data source
Optical Rotation
[α]20/D +16.5±1°, c = 1% in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥99.0% (T) expand Show data source
99% expand Show data source
Linear Formula
CH3CH(OCH2C6H5)CH(COOH)NHCOOC(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15405 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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