Molecule

ID:6273

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₅N₃O₅
Molecular Mass
421.5304
Exact Mass
421.25767124
Charge
0
InChI
InChI=1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1
InChIKey
WIWZNHHLFMPGGO-PIKADFDJSA-N
Canonic Smiles
COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C(C)C)N)O)C)CC(C)C
Isomeric Smiles
O=C([C@H]([C@@H](c1ccc(C(C)C)cc1)N)O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.978902
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.7456773
LogD (pH = 7.4)
0.94027734
Log P
1.7305943
Molar Refractivity
113.5521
Polarizability
45.061306
Polar Surface Area
130.75
Rotatable Bonds
11
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.61
LOG S
-4.14
Solubility (Water)
3.08e-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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