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CAS 194039-49-1 FMoc-Glu(EDANS)-OtBu molecular structure lightbox
CAS RN: 194039-49-1

FMoc-Glu(EDANS)-OtBu

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250518 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS194039-49-1
  • Purity/Analytical Methods: >99.0%
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194039-49-1 / 5-[2-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethylamino]naphthalene-1-sulfonic acid

Standard CAS: 194039-49-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194039-49-1
Multi CAS
No
Molecular Formula
C36H39N3O8S
Molecular Weight
673.800000
Exact Mass
673.245786
SMILES
CC(C)(C)OC(=O)C(CCC(=O)NCCNC1=CC=CC2=C1C=CC=C2S(=O)(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C36H39N3O8S/c1-36(2,3)47-34(41)31(39-35(42)46-22-29-25-12-6-4-10-23(25)24-11-5-7-13-26(24)29)18-19-33(40)38-21-20-37-30-16-8-15-28-27(30)14-9-17-32(28)48(43,44)45/h4-17,29,31,37H,18-22H2,1-3H3,(H,38,40)(H,39,42)(H,43,44,45)
InChIKey
MOVVCIWTEOZONS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
22
Fraction Csp3
0.31
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
4
Molar refractivity
182.33
TPSA
160.13

LogP / Solubility

WLOGP
5.64
MLOGP
5.02
XLogP3
5.3
Consensus LogP
5.32
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-9.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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