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CAS 328086-61-9 (2E,4S)-4-AMino-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoic Acid Ethyl Ester molecular structure lightbox
CAS RN: 328086-61-9

(2E,4S)-4-AMino-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoic Acid Ethyl Ester

  • Product code: SSC-138535
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 328086-61-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

328086-61-9 / ethyl (E,4S)-4-amino-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

Standard CAS: 328086-61-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
328086-61-9
Multi CAS
Yes
Molecular Formula
C11H18N2O3
Molecular Weight
226.270000
Exact Mass
226.131742
InChI
InChI=1S/C11H18N2O3/c1-2-16-10(14)4-3-9(12)7-8-5-6-13-11(8)15/h3-4,8-9H,2,5-7,12H2,1H3,(H,13,15)/b4-3+/t8-,9+/m0/s1
InChIKey
NLFHTKSVKMJEGA-DXMIZCBPSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.64
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
59.48
TPSA
81.42

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.03
XLogP3
-0.4
Consensus LogP
-0.16
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-4.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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