Molecule

ID:4092

General Information
Structure
Molecular Formula
C₁₉H₃₃N₃O₈S
Molecular Mass
463.54562
Exact Mass
463.19883603
Charge
0
InChI
InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12+,13+,14-,17+/m0/s1
InChIKey
ICRIFHIWWXQBPY-GMIGGYDBSA-N
Canonic Smiles
CCCCC[C@H]1O[C@H](C[C@@H]1SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
Isomeric Smiles
CCCCC[C@H]1O[C@@H](O)C[C@@H]1SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
1.8051393
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-4.574754
LogD (pH = 7.4)
-6.0187073
Log P
-2.782771
Molar Refractivity
110.9135
Polarizability
44.568485
Polar Surface Area
188.28
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.81
LOG S
-2.89
Solubility (Water)
5.94e-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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