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CAS 1309869-67-7 (S)-tert-butyl 2-((S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-ylamino)pentanoate hydrochloride molecular structure lightbox
CAS RN: 1309869-67-7

(S)-tert-butyl 2-((S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-ylamino)pentanoate hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250825 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1309869-67-7
  • Purity/Analytical Methods: >99.0%
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1309869-67-7 / tert-butyl 2-[(6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]pentanoate

Standard CAS: 1309869-67-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1309869-67-7
Multi CAS
No
Molecular Formula
C19H27F2NO2
Molecular Weight
339.400000
Exact Mass
339.200985
SMILES
CCCC(C(=O)OC(C)(C)C)NC1CCC2=C(C1)C(=CC(=C2)F)F
InChI
InChI=1S/C19H27F2NO2/c1-5-6-17(18(23)24-19(2,3)4)22-14-8-7-12-9-13(20)10-16(21)15(12)11-14/h9-10,14,17,22H,5-8,11H2,1-4H3
InChIKey
ANZJEBIOQWYXTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
89.85
TPSA
38.33

LogP / Solubility

WLOGP
3.92
MLOGP
3.47
XLogP3
4.6
Consensus LogP
4
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

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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