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CAS 80174-45-4 D-ISOLEUCINE-OBZL P-TOSYLATE molecular structure lightbox
CAS RN: 80174-45-4

D-ISOLEUCINE-OBZL P-TOSYLATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250819 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS80174-45-4
  • Purity/Analytical Methods: >99.0%
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80174-45-4 / benzyl 2-amino-3-methylpentanoate;4-methylbenzenesulfonic acid

Standard CAS: 80174-45-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80174-45-4
Multi CAS
Yes
Molecular Formula
C20H27NO5S
Molecular Weight
393.500000
Exact Mass
393.160994
InChI
InChI=1S/C13H19NO2.C7H8O3S/c1-3-10(2)12(14)13(15)16-9-11-7-5-4-6-8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,10,12H,3,9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKey
XAWVXTVKSVYPNE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
104.66
TPSA
106.69

LogP / Solubility

WLOGP
3.34
MLOGP
2.97
XLogP3
3.34
Consensus LogP
3.22
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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