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334616-48-7 molecular structure
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2,5-dioxopyrrolidin-1-yl 6-(3-phenylpropanamido)hexanoate

ChemBase ID: 167551
Molecular Formular: C19H24N2O5
Molecular Mass: 360.40426
Monoisotopic Mass: 360.16852188
SMILES and InChIs

SMILES:
c1ccc(cc1)CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O
Canonical SMILES:
O=C(CCc1ccccc1)NCCCCCC(=O)ON1C(=O)CCC1=O
InChI:
InChI=1S/C19H24N2O5/c22-16(11-10-15-7-3-1-4-8-15)20-14-6-2-5-9-19(25)26-21-17(23)12-13-18(21)24/h1,3-4,7-8H,2,5-6,9-14H2,(H,20,22)
InChIKey:
JRMHGRWWBXTZOR-UHFFFAOYSA-N

Cite this record

CBID:167551 http://www.chembase.cn/molecule-167551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl 6-(3-phenylpropanamido)hexanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl 6-(3-phenylpropanamido)hexanoate
Synonyms
6-[(1-Oxo-3-phenylpropyl)amino]hexanoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester
N-[6-[(2,5-Dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]benzenepropanamide
N-Dihydrocinnamoylaminocaproic Acid N-Hydroxysuccinimide Ester
CAS Number
334616-48-7
PubChem SID
162261684
PubChem CID
4056227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D448810 external link Add to cart
PubChem 4056227 external link
Data Source Data ID Price
TRC
D448810 external link Add to cart Please log in.
Data Source Data ID
PubChem 4056227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.426131  H Acceptors
H Donor LogD (pH = 5.5) 1.7346758 
LogD (pH = 7.4) 1.7346761  Log P 1.7346762 
Molar Refractivity 93.9803 cm3 Polarizability 36.84535 Å3
Polar Surface Area 92.78 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate, expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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