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CAS 220951-81-5 FMOC-4-(NEOPENTYLOXYSULFONYL)-ABU-OH molecular structure lightbox
CAS RN: 220951-81-5

FMOC-4-(NEOPENTYLOXYSULFONYL)-ABU-OH

Product Availability

Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250512 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS220951-81-5
  • Purity/Analytical Methods: >99.0%
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220951-81-5 / (2S)-4-(2,2-dimethylpropoxysulfonyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

Standard CAS: 220951-81-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220951-81-5
Multi CAS
No
Molecular Formula
C24H29NO7S
Molecular Weight
475.600000
Exact Mass
475.166473
SMILES
CC(C)(C)COS(=O)(=O)CC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C24H29NO7S/c1-24(2,3)15-32-33(29,30)13-12-21(22(26)27)25-23(28)31-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,12-15H2,1-3H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKey
TYNFNWKIJOXRLL-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
123.44
TPSA
119

LogP / Solubility

WLOGP
3.76
MLOGP
3.34
XLogP3
4.2
Consensus LogP
3.77
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.95
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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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