Molecule

ID:5214

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₂N₂O₅
Molecular Mass
428.52128
Exact Mass
428.23112213
Charge
0
InChI
InChI=1S/C24H32N2O5/c1-16(2)13-22(26-24(30)31-15-19-7-5-4-6-8-19)23(29)25-21(17(3)27)14-18-9-11-20(28)12-10-18/h4-12,16-17,21-22,27-28H,13-15H2,1-3H3,(H,25,29)(H,26,30)/t17-,21-,22-/m0/s1
InChIKey
ZUWYQZGBCBSHFK-HSQYWUDLSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N[C@H]([C@@H](O)C)Cc1ccc(cc1)O)NC(=O)OCc1ccccc1)C
Isomeric Smiles
O=C(OCc1ccccc1)N[C@@H](CC(C)C)C(=O)N[C@H]([C@@H](O)C)Cc1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
9.504217
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
3.7505095
LogD (pH = 7.4)
3.747169
Log P
3.7505522
Molar Refractivity
118.2996
Polarizability
46.35518
Polar Surface Area
107.89
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.51
LOG S
-4.7
Solubility (Water)
8.46e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation