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CAS 446847-81-0 Fmoc-Dab(Boc,Me)-OH molecular structure lightbox
CAS RN: 446847-81-0

Fmoc-Dab(Boc,Me)-OH

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250902 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS446847-81-0
  • Purity/Analytical Methods: >99.0%
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446847-81-0 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

Standard CAS: 446847-81-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
446847-81-0
Multi CAS
No
Molecular Formula
C25H30N2O6
Molecular Weight
454.500000
Exact Mass
454.210387
InChI
InChI=1S/C25H30N2O6/c1-25(2,3)33-24(31)27(4)14-13-21(22(28)29)26-23(30)32-15-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,20-21H,13-15H2,1-4H3,(H,26,30)(H,28,29)/t21-/m0/s1
InChIKey
YKNQESRFQCLFJR-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
123.11
TPSA
105.17

LogP / Solubility

WLOGP
4.24
MLOGP
3.76
XLogP3
3.9
Consensus LogP
3.97
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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