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CAS 4079-62-3 D,L-ASPARTIC ACID DIBENZYL ESTER-P-TOLUENESULFONATE molecular structure lightbox
CAS RN: 4079-62-3

D,L-ASPARTIC ACID DIBENZYL ESTER-P-TOLUENESULFONATE

  • Product code: SSC-149134
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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: 100g
  • Available purity: ≥98%
  • 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 4079-62-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥98% 0 Out of Stock Shanghai Inquiry

4079-62-3 / dibenzyl 2-aminobutanedioate;4-methylbenzenesulfonic acid

Standard CAS: 4079-62-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4079-62-3
Multi CAS
Yes
Molecular Formula
C25H27NO7S
Molecular Weight
485.600000
Exact Mass
485.150823
InChI
InChI=1S/C18H19NO4.C7H8O3S/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,16H,11-13,19H2;2-5H,1H3,(H,8,9,10)
InChIKey
HLMUYZYLPUHSNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
126.06
TPSA
132.99

LogP / Solubility

WLOGP
3.43
MLOGP
3.05
XLogP3
3.43
Consensus LogP
3.3
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.24

Drug-likeness / Medicinal Chemistry

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

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