Molecule

ID:133151

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀N₂O₅
Molecular Mass
378.4626
Exact Mass
378.21547207
Charge
0
InChI
InChI=1S/C20H30N2O5/c1-5-13(3)16(18(23)21-17(19(24)25)14(4)6-2)22-20(26)27-12-15-10-8-7-9-11-15/h7-11,13-14,16-17H,5-6,12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t13?,14?,16?,17-/m0/s1
InChIKey
QJJULDSUCQXEDB-DRRRZMAASA-N
Canonic Smiles
CCC(C(C(=O)N[C@@H](C(CC)C)C(=O)O)NC(=O)OCc1ccccc1)C
Isomeric Smiles
CCC(C)[C@@H](C(=O)O)NC(=O)C(C(C)CC)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.9982207
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.200318
LogD (pH = 7.4)
0.5514184
Log P
3.7115083
Molar Refractivity
100.6679
Polarizability
39.759304
Polar Surface Area
104.73
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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