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CAS 266360-56-9 N-Acetyl-3-(2,6-difluorophenyl)-D-alanine molecular structure lightbox
CAS RN: 266360-56-9

N-Acetyl-3-(2,6-difluorophenyl)-D-alanine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250614 250mg / 1g / 5g / 10g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: LINN891316
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266360-56-9 / (2R)-2-acetamido-3-(2,6-difluorophenyl)propanoic acid

Standard CAS: 266360-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
266360-56-9
Multi CAS
No
Molecular Formula
C11H11F2NO3
Molecular Weight
243.210000
Exact Mass
243.070700
SMILES
CC(=O)N[C@H](CC1=C(C=CC=C1F)F)C(=O)O
InChI
InChI=1S/C11H11F2NO3/c1-6(15)14-10(11(16)17)5-7-8(12)3-2-4-9(7)13/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKey
SOVRNHLRLBIHRI-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.3
TPSA
66.4

LogP / Solubility

WLOGP
1.1
MLOGP
0.97
XLogP3
1.3
Consensus LogP
1.12
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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