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CAS 206133-42-8 Fmoc-Phe-Lys(Boc)-PAB molecular structure lightbox
CAS RN: 206133-42-8

Fmoc-Phe-Lys(Boc)-PAB

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251224 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS206133-42-8
  • Purity/Analytical Methods: >99.0%
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206133-42-8 / tert-butyl N-[(5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-6-[4-(hydroxymethyl)anilino]-6-oxohexyl]carbamate

Standard CAS: 206133-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
206133-42-8
Multi CAS
No
Molecular Formula
C42H48N4O7
Molecular Weight
720.900000
Exact Mass
720.352300
SMILES
CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NC1=CC=C(C=C1)CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C42H48N4O7/c1-42(2,3)53-40(50)43-24-12-11-19-36(38(48)44-30-22-20-29(26-47)21-23-30)45-39(49)37(25-28-13-5-4-6-14-28)46-41(51)52-27-35-33-17-9-7-15-31(33)32-16-8-10-18-34(32)35/h4-10,13-18,20-23,35-37,47H,11-12,19,24-27H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)(H,46,51)/t36-,37-/m0/s1
InChIKey
FSNKYAMDHPYUFM-BCRBLDSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
24
Fraction Csp3
0.33
Rotatable bonds
15
H-bond acceptors
7
H-bond donors
5
Molar refractivity
203.15
TPSA
155.09

LogP / Solubility

WLOGP
6.45
MLOGP
5.74
XLogP3
6.2
Consensus LogP
6.13
Log S (ESOL)
-7.72
Class (ESOL)
Insoluble
Log S (Ali)
-10.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.5
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)
-2.54

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
6

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