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6968-11-2 molecular structure
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2-{[(benzyloxy)carbonyl]amino}-3-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-2-carboxyethyl]disulfanyl}propanoic acid

ChemBase ID: 293921
Molecular Formular: C22H24N2O8S2
Molecular Mass: 508.56456
Monoisotopic Mass: 508.09740774
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

Cite this record

CBID:293921 http://www.chembase.cn/molecule-293921.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(benzyloxy)carbonyl]amino}-3-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-2-carboxyethyl]disulfanyl}propanoic acid
IUPAC Traditional name
2-{[(benzyloxy)carbonyl]amino}-3-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-2-carboxyethyl]disulfanyl}propanoic acid
Synonyms
2-(((Benzyloxy)carbonyl)amino)-3-(((R)-2-(((benzyloxy)carbonyl)amino)-2-carboxyethyl)disulfanyl)propanoic acid
CAS Number
6968-11-2
MDL Number
MFCD00022030
PubChem SID
180679452
PubChem CID
20653698

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD49438 Please log in.
Data Source Data ID
PubChem 20653698 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0401287  H Acceptors
H Donor LogD (pH = 5.5) -1.2794424 
LogD (pH = 7.4) -3.8580086  Log P 2.9523375 
Molar Refractivity 126.2318 cm3 Polarizability 49.464584 Å3
Polar Surface Area 151.26 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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