CAS RN: 64410-47-5
BOC-TYR-D-ALA-GLY-OH
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS64410-47-5
- Purity/Analytical Methods: >99.0%
64410-47-5 / 2-[2-[[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]acetic acid
Basic Information
CAS
64410-47-5
Multi CAS
Yes
Molecular Formula
C19H27N3O7
Molecular Weight
409.400000
Exact Mass
409.184900
InChI
InChI=1S/C19H27N3O7/c1-11(16(26)20-10-15(24)25)21-17(27)14(22-18(28)29-19(2,3)4)9-12-5-7-13(23)8-6-12/h5-8,11,14,23H,9-10H2,1-4H3,(H,20,26)(H,21,27)(H,22,28)(H,24,25)/t11-,14+/m1/s1
InChIKey
UZKCPNFSGFGLGV-RISCZKNCSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
5
Molar refractivity
103.22
TPSA
154.06
LogP / Solubility
WLOGP
0.53
MLOGP
0.49
XLogP3
0.5
Consensus LogP
0.51
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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![CAS 64421-27-8 (1S,7S)-1-(β-D-Glucopyranosyloxy)-1,4aα,5,6,7,7aα-hexahydro-7-hydroxy-7-methylcyclopenta[c]pyran-4-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/64421-27-8.gif)
