Molecule

ID:3747

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₈N₂O₅
Molecular Mass
316.39322
Exact Mass
316.19982201
Charge
0
InChI
InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1
InChIKey
KBIWEWPGBHKYML-RYUDHWBXSA-N
Canonic Smiles
CC(C[C@@H](C(=O)NCCC(C)C)NC(=O)[C@H](CC(=O)O)O)C
Isomeric Smiles
O[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCCC(C)C)CC(C)C
Calculated Properties
JChem
Acid pKa
4.245084
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-0.64451313
LogD (pH = 7.4)
-2.3706822
Log P
0.6316013
Molar Refractivity
80.9873
Polarizability
31.995731
Polar Surface Area
115.73
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.47
LOG S
-2.12
Solubility (Water)
2.42e+00 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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