IUPAC name
2-[(3-butanamido-2,4,6-triiodophenyl)methyl]butanoic acid
SMILES
CCCC(=O)NC1=C(I)C=C(I)C(CC(CC)C(O)=O)=C1I
Compound class
Contrast Media; X-Ray Contrast Media, Iodinated; Watersoluble, Hepatotropic X-Ray Contrast Media;
Therapeutic area
For use in cholecystography (X-ray diagnosis of gallstones).
Common name
Tyropanoic acid
IUPAC name
2-[(3-butanamido-2,4,6-triiodophenyl)methyl]butanoic acid
SMILES
CCCC(=O)NC1=C(I)C=C(I)C(CC(CC)C(O)=O)=C1I
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)
FORMULA
C15H18I3NO3
Common name
Tyropanoic acid
IUPAC name
2-[(3-butanamido-2,4,6-triiodophenyl)methyl]butanoic acid
Molecular weight
641.022
clogP
5.912
clogS
-6.554
HBond Acceptor
3
HBond Donor
2
Total Polar Surface Area
66.4
Number of Rings
1
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00015 | acetamide |
|
NC(=O)C | 0.0460 |
| FDBF00033 | butanamide |
|
NC(=O)CCC | 0.0062 |
| FDBF00047 | propionic acid |
|
CCC(=O)O | 0.0395 |
| FDBF00061 | butyric acid |
|
CCCC(=O)O | 0.0131 |
| FDBF01319 | (2R)-2-methylbutanoic acid |
|
C(C(=O)O)(CC)C | 0.0010 |
8 ,
1
