Molecule

ID:1381

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₉N₃O₆S
Molecular Mass
463.54716
Exact Mass
463.17770666
Charge
0
InChI
InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1
InChIKey
ZEMIJUDPLILVNQ-ZXFNITATSA-N
Canonic Smiles
O=C([C@@H](c1ccccc1)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)OCOC(=O)C(C)(C)C)(C)C
Isomeric Smiles
S1[C@H]2N([C@H](C1(C)C)C(=O)OCOC(=O)C(C)(C)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.707929
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.15542963
LogD (pH = 7.4)
1.7449553
Log P
2.0651925
Molar Refractivity
116.2483
Polarizability
46.953476
Polar Surface Area
128.03
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.43
LOG S
-4.12
Solubility (Water)
3.54e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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