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CAS 220431-61-8 Propanoic acid, 3,3′-[[2-[(2-carboxyethoxy)methyl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1,3-propanediyl]bis(oxy)]bis- molecular structure lightbox
CAS RN: 220431-61-8

Propanoic acid, 3,3′-[[2-[(2-carboxyethoxy)methyl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1,3-propanediyl]bis(oxy)]bis-

Product Availability

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260114 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20251103 10g In stock Shanghai Inquiry
Batchno.20250126 1g In stock Shanghai Inquiry
Batchno.20250811 250mg In stock Shanghai Inquiry
Batchno.20250713 50mg In stock Shanghai Inquiry
Batchno.20260113 5g In stock Shanghai Inquiry
  • Product code: SSC-106043
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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 220431-61-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

220431-61-8 / 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propanoic acid

Standard CAS: 220431-61-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220431-61-8
Multi CAS
No
Molecular Formula
C18H31NO11
Molecular Weight
437.400000
Exact Mass
437.189711
SMILES
CC(C)(C)OC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
InChI
InChI=1S/C18H31NO11/c1-17(2,3)30-16(26)19-18(10-27-7-4-13(20)21,11-28-8-5-14(22)23)12-29-9-6-15(24)25/h4-12H2,1-3H3,(H,19,26)(H,20,21)(H,22,23)(H,24,25)
InChIKey
HQGKLKLCVCUKPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.78
Rotatable bonds
16
H-bond acceptors
8
H-bond donors
4
Molar refractivity
101.32
TPSA
177.92

LogP / Solubility

WLOGP
0.72
MLOGP
0.67
XLogP3
-1.1
Consensus LogP
0.1
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.87

Drug-likeness / Medicinal Chemistry

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

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