Molecule

ID:106674

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁N₃O₇S
Molecular Mass
481.56244
Exact Mass
481.18827135
Charge
0
InChI
InChI=1S/C22H31N3O7S/c1-13(23-18(28)14(2)24-21(31)32-22(3,4)5)19(29)25-16(11-17(26)27)20(30)33-12-15-9-7-6-8-10-15/h6-10,13-14,16H,11-12H2,1-5H3,(H,23,28)(H,24,31)(H,25,29)(H,26,27)/t13-,14-,16-/m0/s1
InChIKey
FASYOWNBLQCNGJ-DZKIICNBSA-N
Canonic Smiles
OC(=O)C[C@@H](C(=O)SCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C
Isomeric Smiles
C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.9972324
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.20761576
LogD (pH = 7.4)
-1.4409124
Log P
1.7197549
Molar Refractivity
121.7271
Polarizability
47.921444
Polar Surface Area
150.9
Rotatable Bonds
13
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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