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550312-50-0 molecular structure
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3-[(3-ethylphenyl)carbamoyl]propanoic acid

ChemBase ID: 57338
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
C(=O)(CCC(=O)O)Nc1cc(ccc1)CC
Canonical SMILES:
CCc1cccc(c1)NC(=O)CCC(=O)O
InChI:
InChI=1S/C12H15NO3/c1-2-9-4-3-5-10(8-9)13-11(14)6-7-12(15)16/h3-5,8H,2,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKey:
IZJIRCVZHFGXPI-UHFFFAOYSA-N

Cite this record

CBID:57338 http://www.chembase.cn/molecule-57338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-ethylphenyl)carbamoyl]propanoic acid
IUPAC Traditional name
3-[(3-ethylphenyl)carbamoyl]propanoic acid
Synonyms
4-[(3-Ethylphenyl)amino]-4-oxobutanoic acid
CAS Number
550312-50-0
MDL Number
MFCD01351263
PubChem SID
162062101
PubChem CID
888006

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 888006 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2380056  H Acceptors
H Donor LogD (pH = 5.5) 0.71102446 
LogD (pH = 7.4) -1.0134312  Log P 1.993809 
Molar Refractivity 61.4565 cm3 Polarizability 23.023785 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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