Home > Compound List > Compound details
500880-58-0 molecular structure
click picture or here to close

1,3-diethyl 2-(carbamoylamino)propanedioate

ChemBase ID: 167371
Molecular Formular: C8H14N2O5
Molecular Mass: 218.20716
Monoisotopic Mass: 218.09027156
SMILES and InChIs

SMILES:
NC(=O)NC(C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)NC(=O)N
InChI:
InChI=1S/C8H14N2O5/c1-3-14-6(11)5(10-8(9)13)7(12)15-4-2/h5H,3-4H2,1-2H3,(H3,9,10,13)
InChIKey:
HHIQUVWDEJKFDJ-UHFFFAOYSA-N

Cite this record

CBID:167371 http://www.chembase.cn/molecule-167371.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-(carbamoylamino)propanedioate
IUPAC Traditional name
1,3-diethyl 2-(carbamoylamino)propanedioate
Synonyms
2-[(Aminocarbonyl)amino]propanedioic Acid 1,3-Diethyl Ester
N-Carbamoylaminomalonic Acid Diethyl Ester
NSC 165525
NSC 239756
Diethyl Ureidomalonate
CAS Number
500880-58-0
PubChem SID
162261504
PubChem CID
295899

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D445280 external link Add to cart
PubChem 295899 external link
Data Source Data ID Price
TRC
D445280 external link Add to cart Please log in.
Data Source Data ID
PubChem 295899 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.107502  H Acceptors
H Donor LogD (pH = 5.5) -0.19578682 
LogD (pH = 7.4) -0.19586931  Log P -0.66245246 
Molar Refractivity 49.1394 cm3 Polarizability 19.56197 Å3
Polar Surface Area 107.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
172-175°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle