Bentiromide (data page)

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The complete data for Bentiromide

Image:Hight_setter_449px.gifThe structure of Bentiromide		 General information

Chemical formula: C23H20N2O5 
Molecular mass: 404.415 g·mol-1
Systematic name:
4-[(2-benzamido-3-(4-hydroxyphenyl)propanoyl)amino]benzoic acid [1]
Abbreviations: Btpaba
Synonyms:
(S)-4-((2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid
(S)-p-(α-benzamido-p-hydroxyhydrocinnamamido)benzoic acid
BRN 2910938
Benzoyltyrosyl-p-aminobenzoic acid (Btpaba)
C12779
CHEMBANK2959
Chymex
D01346
N-benzoyl-L-tyrosyl-p-aminobenzoic acid
P-((N-benzoyl-L-tyrosin)amido)benzoic acid
PFD
PFT
Ro 11-7891
Database data
SMILES: C1=CC=C(C=C1)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)O [1]
InChI=1/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)
(H,25,27)(H,29,30)/f/h24-25,29H [1]
 ATC: V04CK03  CAS: 37106-97-1  DrugBank: APRD00818  EINECS: 253-349-8 [1]  PubChem: 2329 [1]
Physical properties
Structure
 Crystal data
 Spectral data
UV-Vis
 IR
 NMR
 MS
Phase behavior
 Solid properties
 Liquid properties
 Gas properties
Hazard properties
MSDS N/A Main hazards:
- N/A
 NFPA 704

 Flash point
- N/A
 R/S statement
R: N/A
S: N/A
 RTECS number:
N/A
Chemical properties
XLogP: 3.201 [1] pI: ? pKa: ? Tautomers: 12 [1] Hydrogen Bond: donor - 4 [1];   acceptor - 5 [1];
Pharmacological properties
OrganicBox_complete


[edit] References

  1. a  b  c  d  e  f  g  h  i  CID 2329 from PubChem
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