Molecule

ID:4882

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉N₃O₆
Molecular Mass
431.48216
Exact Mass
431.20563566
Charge
0
InChI
InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1
InChIKey
MERYMLLGRCNRKE-HILJTLORSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C
Isomeric Smiles
N(Cc1ccccc1)C(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)[C@H](CC)C
Calculated Properties
JChem
Acid pKa
3.8102834
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.68646234
LogD (pH = 7.4)
-2.251835
Log P
1.0058017
Molar Refractivity
109.9153
Polarizability
43.261616
Polar Surface Area
128.34
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.31
LOG S
-2.95
Solubility (Water)
4.84e-01 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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