Molecule

ID:5380

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₉N₃O₇
Molecular Mass
435.47086
Exact Mass
435.20055028
Charge
0
InChI
InChI=1S/C21H29N3O7/c1-12(2)18(24-21(30)31-11-15-8-6-5-7-9-15)20(29)22-13(3)19(28)23-16(14(4)25)10-17(26)27/h5-9,12-13,16,18H,10-11H2,1-4H3,(H,22,29)(H,23,28)(H,24,30)(H,26,27)/t13-,16-,18-/m0/s1
InChIKey
CYBAOBDVBPVSDJ-OWQGQXMQSA-N
Canonic Smiles
OC(=O)C[C@@H](C(=O)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)C
Isomeric Smiles
O=C(OCc1ccccc1)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9854844
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.43725252
LogD (pH = 7.4)
-2.081173
Log P
1.0861704
Molar Refractivity
109.3542
Polarizability
42.983295
Polar Surface Area
150.9
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.02
LOG S
-3.78
Solubility (Water)
7.29e-02 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