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714964-61-1 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}(2H4)propanoic acid

ChemBase ID: 162462
Molecular Formular: C8H15NO4
Molecular Mass: 189.209
Monoisotopic Mass: 189.10010797
SMILES and InChIs

SMILES:
O(C(=O)NC(C)C(=O)O)C(C)(C)C
Canonical SMILES:
CC(C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)
InChIKey:
QVHJQCGUWFKTSE-UHFFFAOYSA-N

Cite this record

CBID:162462 http://www.chembase.cn/molecule-162462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}(2H4)propanoic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino](2H4)propanoic acid
Synonyms
N-[(1,1-Dimethylethoxy)carbonyl]-L-alanine-d4
(2S)-2-[(tert-Butoxycarbonyl)amino]propanoic Acid-d4
(tert-Butoxycarbonyl)alanine-d4
BOC-L-alanine-d4
N-(tert-Butoxycarbonyl)-(S)-alanine-d4
N-tert-BOC-(S)-alanine-d4
N-tert-Boc-L-alanine-D4
CAS Number
714964-61-1
PubChem SID
162256597
PubChem CID
71314131

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B600402 external link Add to cart
PubChem 71314131 external link
Data Source Data ID Price
TRC
B600402 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9908156  H Acceptors
H Donor LogD (pH = 5.5) -0.6049154 
LogD (pH = 7.4) -2.2509282  Log P 0.91338605 
Molar Refractivity 45.3703 cm3 Polarizability 17.99616 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Dimethyl Sulfoxide expand Show data source
Ethyl Acetate expand Show data source
Mehanol, expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B600402 external link
Used in peptide synthesis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Flohr, S., et al.: Chem. Eur. J., 5, 669 (1999)
  • • Kadereit, D., et al.: ChemBioChem., 1, 144 (1999)
  • • Volkert, M., et al.: Biol. Chem., 382, 1133 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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