CAS RN: 2061996-53-8
(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-methyldodec-11-enoic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251218 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINR901004
2061996-53-8 / (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyldodec-11-enoic acid
Basic Information
CAS
2061996-53-8
Multi CAS
No
Molecular Formula
C28H35NO4
Molecular Weight
449.600000
Exact Mass
449.256609
SMILES
C[C@@](CCCCCCCCC=C)(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C28H35NO4/c1-3-4-5-6-7-8-9-14-19-28(2,26(30)31)29-27(32)33-20-25-23-17-12-10-15-21(23)22-16-11-13-18-24(22)25/h3,10-13,15-18,25H,1,4-9,14,19-20H2,2H3,(H,29,32)(H,30,31)/t28-/m1/s1
InChIKey
NYZBBPVAHAVGKJ-MUUNZHRXSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
2
Molar refractivity
131.38
TPSA
75.63
LogP / Solubility
WLOGP
6.68
MLOGP
5.9
XLogP3
7.4
Consensus LogP
6.66
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.68
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)
-0.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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