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CAS 3485-55-0 N-ALPHA-TRITYL-L-VALINE DIETHYLAMINE molecular structure lightbox
CAS RN: 3485-55-0

N-ALPHA-TRITYL-L-VALINE DIETHYLAMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260116 1g / 5g / 10g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS3485-55-0
  • Purity/Analytical Methods: >99.0%
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3485-55-0 / N-ethylethanamine;3-methyl-2-(tritylamino)butanoic acid

Standard CAS: 3485-55-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3485-55-0
Multi CAS
Yes
Molecular Formula
C28H36N2O2
Molecular Weight
432.600000
Exact Mass
432.277678
InChI
InChI=1S/C24H25NO2.C4H11N/c1-18(2)22(23(26)27)25-24(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;1-3-5-4-2/h3-18,22,25H,1-2H3,(H,26,27);5H,3-4H2,1-2H3/t22-;/m0./s1
InChIKey
ATKHMQIEOHINGZ-FTBISJDPSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
3
Molar refractivity
132.82
TPSA
61.36

LogP / Solubility

WLOGP
5.29
MLOGP
4.69
XLogP3
5.29
Consensus LogP
5.09
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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