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CAS 250291-82-8 1-benzyl 6-ethyl (S)-2-((tert-butoxycarbonyl)amino)-4-oxohexanedioate molecular structure lightbox
CAS RN: 250291-82-8

1-benzyl 6-ethyl (S)-2-((tert-butoxycarbonyl)amino)-4-oxohexanedioate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250117 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-120451
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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 250291-82-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

250291-82-8 / 1-O-benzyl 6-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate

Standard CAS: 250291-82-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
250291-82-8
Multi CAS
No
Molecular Formula
C20H27NO7
Molecular Weight
393.400000
Exact Mass
393.178752
SMILES
CCOC(=O)CC(=O)CC(C(=O)OCC1=CC=CC=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H27NO7/c1-5-26-17(23)12-15(22)11-16(21-19(25)28-20(2,3)4)18(24)27-13-14-9-7-6-8-10-14/h6-10,16H,5,11-13H2,1-4H3,(H,21,25)/t16-/m0/s1
InChIKey
QMFIAXPHJVQYIX-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
100.27
TPSA
108

LogP / Solubility

WLOGP
2.54
MLOGP
2.25
XLogP3
2.4
Consensus LogP
2.4
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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