CAS RN: 1956435-29-2
Fmoc-(S)-3-Amino-4-(2,4-Difluorophenyl)-butyric 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.20250420 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1956435-29-2
- Purity/Analytical Methods: >99.0%
1956435-29-2 / (3S)-4-(2,4-difluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
Basic Information
CAS
1956435-29-2
Multi CAS
No
Molecular Formula
C25H21F2NO4
Molecular Weight
437.400000
Exact Mass
437.143864
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=C(C=C(C=C4)F)F)CC(=O)O
InChI
InChI=1S/C25H21F2NO4/c26-16-10-9-15(23(27)12-16)11-17(13-24(29)30)28-25(31)32-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12,17,22H,11,13-14H2,(H,28,31)(H,29,30)/t17-/m0/s1
InChIKey
RPIFXOAZJWNAFZ-KRWDZBQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
114.31
TPSA
75.63
LogP / Solubility
WLOGP
4.89
MLOGP
4.33
XLogP3
4.8
Consensus LogP
4.67
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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