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4378-13-6 molecular structure
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(2S,3R)-2-amino-3-(tert-butoxy)butanoic acid

ChemBase ID: 152549
Molecular Formular: C8H17NO3
Molecular Mass: 175.22548
Monoisotopic Mass: 175.12084341
SMILES and InChIs

SMILES:
C[C@H]([C@@H](C(=O)O)N)OC(C)(C)C
Canonical SMILES:
C[C@H]([C@@H](C(=O)O)N)OC(C)(C)C
InChI:
InChI=1S/C8H17NO3/c1-5(6(9)7(10)11)12-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m1/s1
InChIKey:
NMJINEMBBQVPGY-RITPCOANSA-N

Cite this record

CBID:152549 http://www.chembase.cn/molecule-152549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-2-amino-3-(tert-butoxy)butanoic acid
IUPAC Traditional name
(2S,3R)-2-amino-3-(tert-butoxy)butanoic acid
Synonyms
O-tert-Butyl-L-threonine
O-(tert-butyl)-L-threonine
O-叔丁基-L-苏氨酸
CAS Number
4378-13-6
MDL Number
MFCD00037766
Beilstein Number
2206127
PubChem SID
24852399
162246694
PubChem CID
6951357

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6951357 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5927439  H Acceptors
H Donor LogD (pH = 5.5) -1.7716258 
LogD (pH = 7.4) -1.7840012  Log P -1.7716793 
Molar Refractivity 45.0166 cm3 Polarizability 18.226551 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D -43±2°, 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
≥98.0% (T) expand Show data source
Empirical Formula (Hill Notation)
C8H17NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 20644 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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