Molecule

ID:6136

General Information
Structure
Molecular Formula
C₂₂H₃₆N₂O₅
Molecular Mass
408.53164
Exact Mass
408.26242226
Charge
0
InChI
InChI=1S/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/t18-,19-,20+/m0/s1
InChIKey
LHCNZPLAATYYPI-SLFFLAALSA-N
Canonic Smiles
COC[C@H]([C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)O
Isomeric Smiles
c1cc(ccc1)COC(=O)N[C@H](C(=O)N[C@H]([C@H](O)COC)CC(C)C)CC(C)C
Calculated Properties
JChem
Acid pKa
13.383446
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.248118
LogD (pH = 7.4)
3.2481174
Log P
3.248118
Molar Refractivity
111.6682
Polarizability
44.224068
Polar Surface Area
96.89
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.26
LOG S
-4.02
Solubility (Water)
3.93e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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