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tert-butyl (2S)-3-{[(2S)-3-(tert-butoxy)-2-acetamido-3-oxopropyl]disulfanyl}-2-acetamidopropanoate
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ChemBase ID:
166758
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Molecular Formular:
C18H32N2O6S2
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Molecular Mass:
436.58648
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Monoisotopic Mass:
436.17017875
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SMILES and InChIs
SMILES:
[C@@H](CSSC[C@H](C(=O)OC(C)(C)C)NC(=O)C)(C(=O)OC(C)(C)C)NC(=O)C
Canonical SMILES:
O=C([C@H](NC(=O)C)CSSC[C@H](C(=O)OC(C)(C)C)NC(=O)C)OC(C)(C)C
InChI:
InChI=1S/C18H32N2O6S2/c1-11(21)19-13(15(23)25-17(3,4)5)9-27-28-10-14(20-12(2)22)16(24)26-18(6,7)8/h13-14H,9-10H2,1-8H3,(H,19,21)(H,20,22)/t13-,14-/m1/s1
InChIKey:
CJMDURFWZHENFZ-ZIAGYGMSSA-N
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Cite this record
CBID:166758 http://www.chembase.cn/molecule-166758.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tert-butyl (2S)-3-{[(2S)-3-(tert-butoxy)-2-acetamido-3-oxopropyl]disulfanyl}-2-acetamidopropanoate
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IUPAC Traditional name
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tert-butyl (2S)-3-{[(2S)-3-(tert-butoxy)-2-acetamido-3-oxopropyl]disulfanyl}-2-acetamidopropanoate
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Synonyms
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N,N'-Diacetyl-L-cystine 1,1’-Bis(1,1-dimethylethyl) Ester
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N,N'-Diacetyl-L-cystine Bis(tert-Butyl) Diester
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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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11.667961
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.6645161
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LogD (pH = 7.4)
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0.6644957
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Log P
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0.66451645
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Molar Refractivity
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110.9088 cm3
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Polarizability
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44.093918 Å3
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Polar Surface Area
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110.8 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent