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CAS 2411591-31-4 Fmoc-(S)-3-amino-4-(4′-biphenyl)butanoic acid molecular structure lightbox
CAS RN: 2411591-31-4

Fmoc-(S)-3-amino-4-(4′-biphenyl)butanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250617 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2411591-31-4
  • Purity/Analytical Methods: >99.0%
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2411591-31-4 / 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-phenylphenyl)butanoic acid

Standard CAS: 2411591-31-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2411591-31-4
Multi CAS
No
Molecular Formula
C31H27NO4
Molecular Weight
477.500000
Exact Mass
477.194008
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)CC(CC(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C31H27NO4/c33-30(34)19-24(18-21-14-16-23(17-15-21)22-8-2-1-3-9-22)32-31(35)36-20-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29/h1-17,24,29H,18-20H2,(H,32,35)(H,33,34)/t24-/m0/s1
InChIKey
PAOZLXFVEJEANM-DEOSSOPVSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
139.83
TPSA
75.63

LogP / Solubility

WLOGP
6.28
MLOGP
5.56
XLogP3
6.2
Consensus LogP
6.01
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-8.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.18

Drug-likeness / Medicinal Chemistry

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

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