CAS RN: 133464-27-4
BOC-D-GLU(OCHEX)-OH
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5 package records4 with current stock2 grade groups
- Product code: starshine_CAS133464-27-4
- Purity/Analytical Methods: >99.0%
133464-27-4 / (2R)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
Basic Information
CAS
133464-27-4
Multi CAS
No
Molecular Formula
C16H27NO6
Molecular Weight
329.390000
Exact Mass
329.183838
SMILES
CC(C)(C)OC(=O)N[C@H](CCC(=O)OC1CCCCC1)C(=O)O
InChI
InChI=1S/C16H27NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-10-13(18)22-11-7-5-4-6-8-11/h11-12H,4-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m1/s1
InChIKey
FDNMLANBNJDIRG-GFCCVEGCSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.81
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
82.99
TPSA
101.93
LogP / Solubility
WLOGP
2.62
MLOGP
2.32
XLogP3
2.5
Consensus LogP
2.48
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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