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CAS 57289-64-2 L-Aspartic acid, N-acetyl-, dimethyl ester molecular structure lightbox
CAS RN: 57289-64-2

L-Aspartic acid, N-acetyl-, dimethyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250328 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS57289-64-2
  • Purity/Analytical Methods: >99.0%
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57289-64-2 / dimethyl 2-acetamidobutanedioate

Standard CAS: 57289-64-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57289-64-2
Multi CAS
Yes
Molecular Formula
C8H13NO5
Molecular Weight
203.190000
Exact Mass
203.079373
InChI
InChI=1S/C8H13NO5/c1-5(10)9-6(8(12)14-3)4-7(11)13-2/h6H,4H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKey
VRPXVQSXUIFMKQ-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
46.25
TPSA
81.7

LogP / Solubility

WLOGP
-0.77
MLOGP
-0.68
XLogP3
-0.7
Consensus LogP
-0.72
Log S (ESOL)
-0.35
Class (ESOL)
Very soluble
Log S (Ali)
-0.67
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.82
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.51

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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