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69863-36-1 molecular structure
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(2S,3R)-3-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}butanoic acid

ChemBase ID: 151002
Molecular Formular: C19H21NO5
Molecular Mass: 343.37374
Monoisotopic Mass: 343.14197278
SMILES and InChIs

SMILES:
C[C@H]([C@@H](C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
O=C(N[C@@H]([C@H](OCc1ccccc1)C)C(=O)O)OCc1ccccc1
InChI:
InChI=1S/C19H21NO5/c1-14(24-12-15-8-4-2-5-9-15)17(18(21)22)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,20,23)(H,21,22)/t14-,17+/m1/s1
InChIKey:
FVKJXAYBJIAXAU-PBHICJAKSA-N

Cite this record

CBID:151002 http://www.chembase.cn/molecule-151002.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-3-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}butanoic acid
IUPAC Traditional name
(2S,3R)-3-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}butanoic acid
Synonyms
(3R,2S)-3-Benzyloxy-2-benzyloxycarbonylaminobutyric acid
N-Z-O-Benzyl-L-threonine
(3R,2S)-3-苄氧基-2-苄氧基羰基氨基丁酸
N-CBZ-O-苄基苏氨酸
CAS Number
69863-36-1
MDL Number
MFCD00077042
PubChem SID
162245161
24877942
PubChem CID
7018810

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
533114 external link Add to cart Please log in.
Data Source Data ID
PubChem 7018810 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.820647  H Acceptors
H Donor LogD (pH = 5.5) 1.6389079 
LogD (pH = 7.4) 0.06838526  Log P 3.3211641 
Molar Refractivity 91.5036 cm3 Polarizability 35.92597 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
77-80 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -20°, c = 1 in H2O expand Show data source
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
Purity
97% expand Show data source
Linear Formula
CH3CH(OCH2C6H5)CH(NHCO2CH2C6H5)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 533114 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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