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879207-98-4 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid

ChemBase ID: 162580
Molecular Formular: C13H25NO5S
Molecular Mass: 307.4063
Monoisotopic Mass: 307.14534391
SMILES and InChIs

SMILES:
OCCC(SC[C@H](NC(=O)OC(C)(C)C)C(=O)O)(C)C
Canonical SMILES:
OCCC(SC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)(C)C
InChI:
InChI=1S/C13H25NO5S/c1-12(2,3)19-11(18)14-9(10(16)17)8-20-13(4,5)6-7-15/h9,15H,6-8H2,1-5H3,(H,14,18)(H,16,17)/t9-/m0/s1
InChIKey:
ZCRDNPCXPITQHX-VIFPVBQESA-N

Cite this record

CBID:162580 http://www.chembase.cn/molecule-162580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid
Synonyms
N-[(1,1-Dimethylethoxy)carbonyl]-S-(3-hydroxy-1,1-dimethylpropyl)-L-cysteine
N-Boc-L-felinine
CAS Number
879207-98-4
PubChem SID
162256715
PubChem CID
15407471

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B655875 external link Add to cart
PubChem 15407471 external link
Data Source Data ID Price
TRC
B655875 external link Add to cart Please log in.
Data Source Data ID
PubChem 15407471 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0717626  H Acceptors
H Donor LogD (pH = 5.5) -0.33609453 
LogD (pH = 7.4) -2.0118515  Log P 1.1046227 
Molar Refractivity 78.1099 cm3 Polarizability 30.85805 Å3
Polar Surface Area 95.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetonitrile expand Show data source
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B655875 external link
An intermediate for the synthesis of Felinine.

REFERENCES

REFERENCES

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  • • Mattina, M., et al.: J. Chem. Ecol. 17, 451 (1991)
  • • Hendriks, W., et al.: Bioorg. Chem., 23, 89 (1991)
  • • Rutherfurd, K., et al.: J. Biol. Chem. 277,114 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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