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34582-32-6 molecular structure
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(3S)-4-(tert-butoxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid

ChemBase ID: 144449
Molecular Formular: C13H23NO6
Molecular Mass: 289.32482
Monoisotopic Mass: 289.15253746
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)C[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H23NO6/c1-12(2,3)19-10(17)8(7-9(15)16)14-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,18)(H,15,16)/t8-/m0/s1
InChIKey:
RAUQRYTYJIYLTF-QMMMGPOBSA-N

Cite this record

CBID:144449 http://www.chembase.cn/molecule-144449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-4-(tert-butoxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
IUPAC Traditional name
(3S)-4-(tert-butoxy)-3-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid
Synonyms
N-[(1,1-Dimethylethoxy)carbonyl]-L-aspartic Acid 1-(1,1-Dimethylethyl) Ester
N-α-t-Boc-L-aspartic Acid α-tert-Butyl Ester
N-(tert-Butoxycarbonyl)aspartic Acid α-tert-Butyl Ester
BOC-ASP-OTBU
N-tert-Boc-L-aspartic Acid tert-Butyl Ester
α-tert-Butyl-N-Boc-L-aspartate
Boc-Asp-OtBu
Boc-ASP-OtBu
CAS Number
34582-32-6
MDL Number
MFCD00038272
Beilstein Number
4191701
PubChem SID
162238664
PubChem CID
7010517

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7010517 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3669186  H Acceptors
H Donor LogD (pH = 5.5) 0.30924127 
LogD (pH = 7.4) -1.441854  Log P 1.4714279 
Molar Refractivity 69.9804 cm3 Polarizability 27.997587 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White solid expand Show data source
Melting Point
101-103°C expand Show data source
Optical Rotation
[α]/D -24.5±1.5°, c = 1 in methanol expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (TLC) expand Show data source
95+% expand Show data source
Compostion
carbon content, 53.0-55.0% expand Show data source
nitrogen content, 4.5-5.1% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H23NO6 expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B621300 external link
An aspartic acid derivative used in stereoselective synthesis; a potent, selective proteasome inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Elofsson, M., et al.: Chem. Biol., 6, 811 (1999)
  • • Myung, J., et al.: Mol. Cell., 7, 411 (1999)
  • • Fukatsu, K., et al.: J. Med. Chem., 45, 4212 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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