Molecule

ID:106373

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀N₄O₁₁
Molecular Mass
502.4724
Exact Mass
502.1911078
Charge
0
InChI
InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1
InChIKey
UMBVAPCONCILTL-MRHIQRDNSA-N
Canonic Smiles
O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CCC(=O)O)CC(=O)O
Isomeric Smiles
CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)C(=O)N[C@@H](CC(=O)O)C=O
Calculated Properties
JChem
LogD (pH = 7.4)
-12.74
LogD (pH = 5.5)
-7.83
Log P
-3.28
Rotatable Bonds
16
H Donor
7
H Acceptors
11
Lipinski's Rule of Five
false
Acid pKa
3.48
Polar Surface Area
245.37
Polarizability
47.86
Molar Refractivity
112.76
LOG S
-1.86
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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