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Tyropanoic Acid , CAS No.27293-82-9
Basic Description
Synonyms
EINECS 248-389-8 | Bilopac | TYROPANIC ACID | Tyropanoic acid sodium salt | Hydrocinnamic acid, 3-butyramido-.alpha.-ethyl-2,4,6-triiodo- | Lumopaque | starbld0000838 | TYROPANOIC ACID [WHO-DD] | DTXSID5048269 | Tyropanoate sodium(USAN | 2-[[3-(butanoylam
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Phenylpropanoic acids
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpropanoic acids
Alternative Parents
Anilides N-arylamides Iodobenzenes Fatty amides Aryl iodides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
3-phenylpropanoic-acid - Anilide - N-arylamide - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organoiodide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoic acid
INCHI
InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
YMOXVLQZFAUUKI-UHFFFAOYSA-N
Smiles
CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I
Isomeric SMILES
CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I
PubChem CID
5611
Molecular Weight
655.05
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
641.020 g/mol
XLogP3
4.600
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
7
Exact Mass
640.842 Da
Monoisotopic Mass
640.842 Da
Topological Polar Surface Area
66.400 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
394.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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