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5680-86-4 molecular structure
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(2S)-5-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid

ChemBase ID: 69479
Molecular Formular: C20H21NO6
Molecular Mass: 371.38384
Monoisotopic Mass: 371.1368874
SMILES and InChIs

SMILES:
C(=O)([C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)O
Canonical SMILES:
O=C(CC[C@@H](C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C20H21NO6/c22-18(26-13-15-7-3-1-4-8-15)12-11-17(19(23)24)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,23,24)/t17-/m0/s1
InChIKey:
TWIVXHQQTRSWGO-KRWDZBQOSA-N

Cite this record

CBID:69479 http://www.chembase.cn/molecule-69479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-5-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid
IUPAC Traditional name
(2S)-5-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid
Synonyms
Cbz-Glu(Obzl)-OH
CAS Number
5680-86-4
PubChem SID
162035205
PubChem CID
3049860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
074966 external link Add to cart Please log in.
Data Source Data ID
PubChem 3049860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.620068  H Acceptors
H Donor LogD (pH = 5.5) 1.225121 
LogD (pH = 7.4) -0.23481497  Log P 3.101116 
Molar Refractivity 96.3494 cm3 Polarizability 37.865612 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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