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CAS 1439921-99-9 (S)-METHYL 3-AMINO-4,4-DIMETHYLPENTANATE HCL molecular structure lightbox
CAS RN: 1439921-99-9

(S)-METHYL 3-AMINO-4,4-DIMETHYLPENTANATE HCL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260521 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1439921-99-9
  • Purity/Analytical Methods: >99.0%
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1439921-99-9 / methyl (3S)-3-amino-4,4-dimethylpentanoate;hydrochloride

Standard CAS: 1439921-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1439921-99-9
Multi CAS
No
Molecular Formula
C8H18ClNO2
Molecular Weight
195.690000
Exact Mass
195.102607
SMILES
CC(C)(C)[C@H](CC(=O)OC)N.Cl
InChI
InChI=1S/C8H17NO2.ClH/c1-8(2,3)6(9)5-7(10)11-4;/h6H,5,9H2,1-4H3;1H/t6-;/m0./s1
InChIKey
VWWAVWOVOOLSTC-RGMNGODLSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.31
TPSA
52.32

LogP / Solubility

WLOGP
1.34
MLOGP
1.18
XLogP3
1.34
Consensus LogP
1.29
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-2.96

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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