Molecule

ID:3479

General Information
Structure
Molecular Formula
C₂₈H₃₇N₃O₅S
Molecular Mass
527.67548
Exact Mass
527.2453923
Charge
0
InChI
InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1
InChIKey
YUMYYTORLYHUFW-ZUDLOMHPSA-N
Canonic Smiles
CC(C[C@H](C(=O)N[C@@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)NC(=O)N1CCOCC1)C
Isomeric Smiles
CC(C)C[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)/C=C/S(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.941174
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.4940982
LogD (pH = 7.4)
3.4940982
Log P
3.4940982
Molar Refractivity
144.3021
Polarizability
56.808308
Polar Surface Area
104.81
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.67
LOG S
-5.1
Solubility (Water)
4.18e-03 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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