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2-{[(benzyloxy)carbonyl]amino}-3-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-2-carboxyethyl]disulfanyl}propanoic acid
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ChemBase ID:
293921
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Molecular Formular:
C22H24N2O8S2
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Molecular Mass:
508.56456
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Monoisotopic Mass:
508.09740774
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SMILES and InChIs
SMILES:
O=C(O)C(NC(=O)OCc1ccccc1)CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)C(NC(=O)OCc1ccccc1)CSSC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C22H24N2O8S2/c25-19(26)17(23-21(29)31-11-15-7-3-1-4-8-15)13-33-34-14-18(20(27)28)24-22(30)32-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)/t17-,18?/m0/s1
InChIKey:
PTRQEEVKHMDMCF-ZENAZSQFSA-N
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Cite this record
CBID:293921 http://www.chembase.cn/molecule-293921.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(benzyloxy)carbonyl]amino}-3-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-2-carboxyethyl]disulfanyl}propanoic acid
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IUPAC Traditional name
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2-{[(benzyloxy)carbonyl]amino}-3-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-2-carboxyethyl]disulfanyl}propanoic acid
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Synonyms
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2-(((Benzyloxy)carbonyl)amino)-3-(((R)-2-(((benzyloxy)carbonyl)amino)-2-carboxyethyl)disulfanyl)propanoic acid
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CAS Number
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.0401287
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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-1.2794424
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LogD (pH = 7.4)
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-3.8580086
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Log P
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2.9523375
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Molar Refractivity
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126.2318 cm3
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Polarizability
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49.464584 Å3
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Polar Surface Area
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151.26 Å2
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Rotatable Bonds
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15
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent