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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid
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ChemBase ID:
162580
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Molecular Formular:
C13H25NO5S
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Molecular Mass:
307.4063
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Monoisotopic Mass:
307.14534391
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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
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Cite this record
CBID:162580 http://www.chembase.cn/molecule-162580.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid
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IUPAC Traditional name
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(2R)-2-[(tert-butoxycarbonyl)amino]-3-[(4-hydroxy-2-methylbutan-2-yl)sulfanyl]propanoic acid
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Synonyms
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N-[(1,1-Dimethylethoxy)carbonyl]-S-(3-hydroxy-1,1-dimethylpropyl)-L-cysteine
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N-Boc-L-felinine
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.0717626
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-0.33609453
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LogD (pH = 7.4)
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-2.0118515
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Log P
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1.1046227
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Molar Refractivity
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78.1099 cm3
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Polarizability
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30.85805 Å3
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Polar Surface Area
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95.86 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • 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
PubChem Patent
Google Patent