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CAS 1233494-96-6 FMOC-D-.BETA.-HOMOTRP(BOC)-OH molecular structure lightbox
CAS RN: 1233494-96-6

FMOC-D-.BETA.-HOMOTRP(BOC)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260627 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1233494-96-6
  • Purity/Analytical Methods: >99.0%
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1233494-96-6 / (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]butanoic acid

Standard CAS: 1233494-96-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233494-96-6
Multi CAS
No
Molecular Formula
C32H32N2O6
Molecular Weight
540.600000
Exact Mass
540.226037
SMILES
CC(C)(C)OC(=O)N1C=C(C2=CC=CC=C21)C[C@H](CC(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C32H32N2O6/c1-32(2,3)40-31(38)34-18-20(22-10-8-9-15-28(22)34)16-21(17-29(35)36)33-30(37)39-19-27-25-13-6-4-11-23(25)24-12-5-7-14-26(24)27/h4-15,18,21,27H,16-17,19H2,1-3H3,(H,33,37)(H,35,36)/t21-/m1/s1
InChIKey
HJKUZJNYQMKUEN-OAQYLSRUSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
21
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
151.52
TPSA
106.86

LogP / Solubility

WLOGP
6.35
MLOGP
5.63
XLogP3
5.9
Consensus LogP
5.96
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-8.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.51

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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