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CAS 17344-99-9 Alanine, ethyl ester (9CI) molecular structure lightbox
CAS RN: 17344-99-9

Alanine, ethyl ester (9CI)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250308 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS17344-99-9
  • Purity/Analytical Methods: >99.0%
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17344-99-9 / ethyl 2-aminopropanoate

Standard CAS: 17344-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17344-99-9
Multi CAS
No
Molecular Formula
C5H11NO2
Molecular Weight
117.150000
Exact Mass
117.078979
SMILES
CCOC(=O)C(C)N
InChI
InChI=1S/C5H11NO2/c1-3-8-5(7)4(2)6/h4H,3,6H2,1-2H3
InChIKey
ROBXZHNBBCHEIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
30.28
TPSA
52.32

LogP / Solubility

WLOGP
-0.1
MLOGP
-0.1
Consensus LogP
-0.07
Log S (ESOL)
-0.37
Class (ESOL)
Very soluble
Log S (Ali)
-0.45
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.58
Class (SILICOS-IT)
Very 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)
-3.51

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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