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CAS 2044709-94-4 Fmoc-D-homoArg(Z)2-OH molecular structure lightbox
CAS RN: 2044709-94-4

Fmoc-D-homoArg(Z)2-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250206 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2044709-94-4
  • Purity/Analytical Methods: >99.0%
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2044709-94-4 / (2R)-6-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

Standard CAS: 2044709-94-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2044709-94-4
Multi CAS
No
Molecular Formula
C38H38N4O8
Molecular Weight
678.700000
Exact Mass
678.268964
SMILES
C1=CC=C(C=C1)COC(=O)NC(=NCCCC[C@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C38H38N4O8/c43-34(44)33(40-36(45)50-25-32-30-19-9-7-17-28(30)29-18-8-10-20-31(29)32)21-11-12-22-39-35(41-37(46)48-23-26-13-3-1-4-14-26)42-38(47)49-24-27-15-5-2-6-16-27/h1-10,13-20,32-33H,11-12,21-25H2,(H,40,45)(H,43,44)(H2,39,41,42,46,47)/t33-/m1/s1
InChIKey
XGFIPUBTTVYBBV-MGBGTMOVSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
24
Fraction Csp3
0.24
Rotatable bonds
13
H-bond acceptors
8
H-bond donors
4
Molar refractivity
185.31
TPSA
164.65

LogP / Solubility

WLOGP
6.36
MLOGP
5.65
XLogP3
7.5
Consensus LogP
6.5
Log S (ESOL)
-7.55
Class (ESOL)
Insoluble
Log S (Ali)
-9.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.91
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)
-2.35

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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