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MFCD01343490 molecular structure
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3-(ethylcarbamoyl)propanoic acid

ChemBase ID: 270149
Molecular Formular: C6H11NO3
Molecular Mass: 145.15644
Monoisotopic Mass: 145.07389322
SMILES and InChIs

SMILES:
C(=O)(NCC)CCC(=O)O
Canonical SMILES:
CCNC(=O)CCC(=O)O
InChI:
InChI=1S/C6H11NO3/c1-2-7-5(8)3-4-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
InChIKey:
HVMGZVKGWSZOFR-UHFFFAOYSA-N

Cite this record

CBID:270149 http://www.chembase.cn/molecule-270149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(ethylcarbamoyl)propanoic acid
IUPAC Traditional name
3-(ethylcarbamoyl)propanoic acid
Synonyms
3-(ethylcarbamoyl)propanoic acid
MDL Number
MFCD01343490
PubChem SID
164326059
PubChem CID
4166223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68889 external link Add to cart Please log in.
Data Source Data ID
PubChem 4166223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.481541  H Acceptors
H Donor LogD (pH = 5.5) -1.6818109 
LogD (pH = 7.4) -3.4487896  Log P -0.6249416 
Molar Refractivity 35.0045 cm3 Polarizability 13.605074 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
84 - 86°C expand Show data source
Hydrophobicity(logP)
-0.454 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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