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CAS 857026-04-1 (S)-2-Amino-4-fluoro-4-methylpentanoic acid molecular structure lightbox
CAS RN: 857026-04-1

(S)-2-Amino-4-fluoro-4-methylpentanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 50mg / 250mg / 1g Out of stock 8-10 business days Inquiry
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857026-04-1 / (2S)-2-amino-4-fluoro-4-methylpentanoic acid

4-fluoroleucine | DTXSID00473619 | RefChem:292914

Standard CAS: 857026-04-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
857026-04-1
Multi CAS
Yes
Molecular Formula
C6FH12NO2
Molecular Weight
149.160000
Exact Mass
149.085207
SMILES
CC(C)(CC(C(=O)O)N)F
InChI
InChI=1S/C6H12FNO2/c1-6(2,7)3-4(8)5(9)10/h4H,3,8H2,1-2H3,(H,9,10)/t4-/m0/s1
InChIKey
UYFWXTAZASDCCA-BYPYZUCNSA-N
Synonyms
4-fluoroleucine DTXSID00473619 RefChem:292914 DTXCID90424433 (S)-2-AMINO-4-FLUORO-4-METHYLPENTANOIC ACID

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.42
TPSA
63.32

LogP / Solubility

WLOGP
0.54
MLOGP
0.47
XLogP3
-2
Consensus LogP
-0.33
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.43
Class (SILICOS-IT)
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)
-3.25

Drug-likeness / Medicinal Chemistry

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

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