CAS RN: 57092-20-3
BOC-LEU-MET-OH
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS57092-20-3
- Purity/Analytical Methods: >99.0%
57092-20-3 / 2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-methylsulfanylbutanoic acid
Basic Information
CAS
57092-20-3
Multi CAS
Yes
Molecular Formula
C16H30N2O5S
Molecular Weight
362.500000
Exact Mass
362.187543
InChI
InChI=1S/C16H30N2O5S/c1-10(2)9-12(18-15(22)23-16(3,4)5)13(19)17-11(14(20)21)7-8-24-6/h10-12H,7-9H2,1-6H3,(H,17,19)(H,18,22)(H,20,21)/t11-,12-/m0/s1
InChIKey
SPJXGIDHWJCRSL-RYUDHWBXSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.81
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
95.18
TPSA
104.73
LogP / Solubility
WLOGP
2.25
MLOGP
2
XLogP3
2.1
Consensus LogP
2.12
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
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)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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