Molecule

ID:5201

General Information
Structure
Loading...
Molecular Formula
C₂₀H₃₇N₃O₄
Molecular Mass
383.52548
Exact Mass
383.27840668
Charge
0
InChI
InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
InChIKey
FMYKJLXRRQTBOR-BZSNNMDCSA-N
Canonic Smiles
CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)C=O
Isomeric Smiles
N([C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)CCCC)CC(C)C)CC(C)C)C(=O)C
Calculated Properties
JChem
Acid pKa
12.485252
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.9283609
LogD (pH = 7.4)
1.928358
Log P
1.928361
Molar Refractivity
104.6837
Polarizability
41.28852
Polar Surface Area
104.37
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.22
LOG S
-3.81
Solubility (Water)
5.96e-02 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...