Molecule

ID:5849

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₁N₃O₆S
Molecular Mass
477.57374
Exact Mass
477.19335673
Charge
0
InChI
InChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
InChIKey
IKOPFHKAECNGQI-VQTJNVASSA-N
Canonic Smiles
CNC(=O)CCC(=O)N[C@H]([C@@H](CN(S(=O)(=O)c1ccco1)CC1CC1)O)Cc1ccccc1
Isomeric Smiles
O=C(NC)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1occc1
Calculated Properties
JChem
Acid pKa
14.059954
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.7427677
LogD (pH = 7.4)
0.7427679
Log P
0.742768
Molar Refractivity
121.7241
Polarizability
48.39969
Polar Surface Area
128.95
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.06
LOG S
-3.64
Solubility (Water)
1.08e-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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