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CAS 813452-47-0 Fmoc-Arg(Pbf)-OMe molecular structure lightbox
CAS RN: 813452-47-0

Fmoc-Arg(Pbf)-OMe

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260603 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS813452-47-0
  • Purity/Analytical Methods: >99.0%
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813452-47-0 / methyl (2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate

Standard CAS: 813452-47-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
813452-47-0
Multi CAS
Yes
Molecular Formula
C35H42N4O7S
Molecular Weight
662.800000
Exact Mass
662.277421
InChI
InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)27-18-35(4,5)46-30(20)27)47(42,43)39-33(36)37-17-11-16-29(32(40)44-6)38-34(41)45-19-28-25-14-9-7-12-23(25)24-13-8-10-15-26(24)28/h7-10,12-15,28-29H,11,16-19H2,1-6H3,(H,38,41)(H3,36,37,39)/t29-/m0/s1
InChIKey
GLAHUWPDLZEUTO-LJAQVGFWSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.4
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
3
Molar refractivity
179.12
TPSA
158.41

LogP / Solubility

WLOGP
4.78
MLOGP
4.26
XLogP3
5.4
Consensus LogP
4.81
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-8.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.13
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)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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