Molecule

ID:6272

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₁N₃O₅
Molecular Mass
393.47724
Exact Mass
393.22637111
Charge
0
InChI
InChI=1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1
InChIKey
BMHZOSJVDHAFEE-SVGFKBNWSA-N
Canonic Smiles
COC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)C)N)O)C)CC(C)C
Isomeric Smiles
O=C(OC)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(C)cc1
Calculated Properties
JChem
Acid pKa
11.968445
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.4836836
LogD (pH = 7.4)
0.20123082
Log P
0.9990065
Molar Refractivity
104.4025
Polarizability
41.39107
Polar Surface Area
130.75
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.92
LOG S
-3.38
Solubility (Water)
1.64e-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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