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401629-43-4 molecular structure
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3-[(2-ethylphenyl)carbamoyl]propanoic acid

ChemBase ID: 57308
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
N(C(=O)CCC(=O)O)c1c(CC)cccc1
Canonical SMILES:
CCc1ccccc1NC(=O)CCC(=O)O
InChI:
InChI=1S/C12H15NO3/c1-2-9-5-3-4-6-10(9)13-11(14)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKey:
JZILYRXPMRCUTI-UHFFFAOYSA-N

Cite this record

CBID:57308 http://www.chembase.cn/molecule-57308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-ethylphenyl)carbamoyl]propanoic acid
IUPAC Traditional name
3-[(2-ethylphenyl)carbamoyl]propanoic acid
Synonyms
4-[(2-Ethylphenyl)amino]-4-oxobutanoic acid
CAS Number
401629-43-4
MDL Number
MFCD00449648
PubChem SID
162062071
PubChem CID
788615

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 788615 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4665027  H Acceptors
H Donor LogD (pH = 5.5) 0.9232436 
LogD (pH = 7.4) -0.84205943  Log P 1.993809 
Molar Refractivity 61.4565 cm3 Polarizability 23.02434 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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