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CAS 1334172-64-3 Fmoc-Lys (biotin-PEG4)-OH molecular structure lightbox
CAS RN: 1334172-64-3

Fmoc-Lys (biotin-PEG4)-OH

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5 package records4 with current stock2 grade groups
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Batchno.20260611 50mg Out of stock 15 business days Inquiry
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Batchno.20250119 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1334172-64-3
  • Purity/Analytical Methods: >99.0%
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1334172-64-3 / (2S)-6-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

Standard CAS: 1334172-64-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1334172-64-3
Multi CAS
No
Molecular Formula
C42H59N5O11S
Molecular Weight
842.000000
Exact Mass
841.393179
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)NC(=O)N2
InChI
InChI=1S/C42H59N5O11S/c48-37(15-6-5-14-36-39-35(28-59-36)45-41(52)47-39)44-18-20-55-22-24-57-26-25-56-23-21-54-19-16-38(49)43-17-8-7-13-34(40(50)51)46-42(53)58-27-33-31-11-3-1-9-29(31)30-10-2-4-12-32(30)33/h1-4,9-12,33-36,39H,5-8,13-28H2,(H,43,49)(H,44,48)(H,46,53)(H,50,51)(H2,45,47,52)/t34-,35-,36-,39-/m0/s1
InChIKey
PNYHBAKBBQCIDX-FWIWLVIWSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
12
Fraction Csp3
0.6
Rotatable bonds
29
H-bond acceptors
11
H-bond donors
6
Molar refractivity
221.35
TPSA
211.88

LogP / Solubility

WLOGP
3.56
MLOGP
3.21
XLogP3
2.3
Consensus LogP
3.02
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.57
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)
-5.33

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
7

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