Molecule

ID:2053

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇N₃O₆
Molecular Mass
441.47698
Exact Mass
441.1899856
Charge
0
InChI
InChI=1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18+,19+/m0/s1
InChIKey
FOJUHLDAXGNCIP-IPMKNSEASA-N
Canonic Smiles
OC(=O)C[C@H](C(=O)N)NC(=O)[C@H](N[C@H](C(=O)O)CCc1ccccc1)Cc1ccccc1
Isomeric Smiles
NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0992777
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-2.3273184
LogD (pH = 7.4)
-4.081919
Log P
-1.1113735
Molar Refractivity
114.8444
Polarizability
45.19653
Polar Surface Area
158.82
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.13
LOG S
-4.5
Solubility (Water)
1.39e-02 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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