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CAS 857026-03-0 (S)-2-((Tert-Butoxycarbonyl)Amino)-4-Fluoro-4-Methylpentanoic Acid molecular structure lightbox
CAS RN: 857026-03-0

(S)-2-((Tert-Butoxycarbonyl)Amino)-4-Fluoro-4-Methylpentanoic Acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250517 100mg / 250mg Out of stock 8-10 business days Inquiry
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857026-03-0 / (2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(S)-2-((TERT-BUTOXYCARBONYL)AMINO)-4-FLUORO-4-METHYLPENTANOIC ACID | L-Leucine, N-[(1,1-dimethylethoxy)carbonyl]-4-fluoro- | MFCD25541968

Standard CAS: 857026-03-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
857026-03-0
Multi CAS
Yes
Molecular Formula
C11FH20NO4
Molecular Weight
249.280000
Exact Mass
249.137636
SMILES
CC(C)(C)OC(=O)NC(CC(C)(C)F)C(=O)O
InChI
InChI=1S/C11H20FNO4/c1-10(2,3)17-9(16)13-7(8(14)15)6-11(4,5)12/h7H,6H2,1-5H3,(H,13,16)(H,14,15)/t7-/m0/s1
InChIKey
RNHJCMLXWLYJPF-ZETCQYMHSA-N
Synonyms
(S)-2-((TERT-BUTOXYCARBONYL)AMINO)-4-FLUORO-4-METHYLPENTANOIC ACID L-Leucine, N-[(1,1-dimethylethoxy)carbonyl]-4-fluoro- MFCD25541968 N-[(1,1-Dimethylethoxy)carbonyl]-4-fluoro-L-leucine C11H20FNO4

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.6
TPSA
75.63

LogP / Solubility

WLOGP
2.1
MLOGP
1.86
XLogP3
1.9
Consensus LogP
1.95
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-2.75

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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